3D structure for N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (DB08752)

9887557
  -OEChem-10051721263D

64 66  0     1  0  0  0  0  0999 V2000
    0.6206   -0.0054    1.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8838    2.1836    0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017    0.3518   -1.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -1.1344   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -4.1805   -0.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    1.6819    0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    1.7200   -0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -2.4062    2.0443 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    1.8598    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    1.5276   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919    2.9235    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.3214    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    1.1142   -1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    2.5080    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    2.1700   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    1.2418   -0.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0302   -2.4596    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -2.8526    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -3.4894   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -3.1559    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -3.7528   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.0103    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -2.4297    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -4.4936   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709    1.1915   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189    2.7183    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    1.3914   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8061    2.3751    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123    1.0906   -0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    0.9535    0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    2.3960   -2.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.7029   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    3.0980    1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    3.8781    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187    2.6126    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    3.2248   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8108    0.9456   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.1613   -1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    1.6361    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    3.3157    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    1.8120   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    3.0792   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.0107   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -2.1022    2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -3.7600    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -4.4420   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -3.1579   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -2.2322    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -3.5119    1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -4.5429   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -2.8576   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.0392   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    2.3398    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -3.6230   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -5.2933   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394   -4.8601   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282    3.6773    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167    2.8168    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    2.2728   -1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.5486   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790    3.1934    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    1.4701    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848    0.1734    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4837    0.9554   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 25  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  4 52  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08752

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IRSOCWQJNYLTDD-SFHVURJKSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
IRSOCWQJNYLTDD-SFHVURJKSA-N

> <FORMULA>
C21H35N5O3

> <MOLECULAR_WEIGHT>
405.5343

> <EXACT_MASS>
405.273990011

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7422581682895196

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73426940263121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholine-4-carbonyl)amino]propanamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.4671505859999998

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.966267683220378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.96199232457064

> <JCHEM_PKA_STRONGEST_BASIC>
7.459394839542292

> <JCHEM_POLAR_SURFACE_AREA>
97.69999999999999

> <JCHEM_REFRACTIVITY>
110.43379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (DB08752)

Structure for N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide (DB08752)