3D structure for 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02473)

447735
  -OEChem-10051719563D

53 56  0     0  0  0  0  0  0999 V2000
    0.1520   -2.5162    0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8153    0.7567   -0.4636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -0.4145    0.1355 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8995    0.3133   -0.5800 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.2508    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330   -0.0094   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942    1.0236   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565   -1.3399    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    2.4629    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4282   -1.6288    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1440   -0.6319   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.3040   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084   -2.3556    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -0.7187    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    3.1098   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567    3.1714    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -2.0443    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.6638    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -1.2978    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -0.8126   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.5215    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.3976   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    0.6344    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    1.2315    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    1.1064    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -1.5225   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    0.3863   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -0.9257   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7691    1.0065   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    2.5051    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -2.6467   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952   -1.5463    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8964   -0.8090   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2261   -0.7695   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    1.3265   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -3.3906    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    3.1319   -1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    2.5840   -1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4461    4.1440   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2702    3.2594   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917    4.1879    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475    2.6479    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -2.8864    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.5712   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -2.4205   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    1.2170    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    2.2551    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4445    2.1332    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -2.5492   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1361   -1.5298   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8091    0.7632   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827   -0.6407   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8996    2.5058    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 44  1  0  0  0  0
  4 29  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 29  2  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02473

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=NCCC2=C1C=C(NC(=O)C1=CC=C3C=C(C=CC3=C1)C(N)=N)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)

> <INCHI_KEY>
XRHANBWAKSYPEN-UHFFFAOYSA-N

> <FORMULA>
C24H24N4O

> <MOLECULAR_WEIGHT>
384.4736

> <EXACT_MASS>
384.19501141

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1948854853012583

> <JCHEM_AVERAGE_POLARIZABILITY>
44.473967958488885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-carbamimidoyl-N-[1-(propan-2-yl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.052471582

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.357816790041046

> <JCHEM_PKA_STRONGEST_BASIC>
11.288906669940852

> <JCHEM_POLAR_SURFACE_AREA>
91.33

> <JCHEM_REFRACTIVITY>
129.5818

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02473)

Structure for 6-[N-(1-Isopropyl-3,4-Dihydro-7-Isoquinolinyl)Carbamyl]-2-Naphthalenecarboxamidine (DB02473)