3D structure for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (DB07249)

5330197
  -OEChem-10051720593D

60 64  0     0  0  0  0  0  0999 V2000
   -5.6524   -2.5996    0.8154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -1.9398   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -3.3151   -1.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.9727   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9083    2.8269   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    0.3047    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -0.6730    0.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    1.2839    1.8453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.1020    1.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    0.3265   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158    1.2139    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545    1.7350   -1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841    2.6512    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    2.7407   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -1.0561    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -1.8401    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906   -1.1739    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -1.4918    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556   -2.1823   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -0.3305    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -0.5408    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    0.1652    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -1.7094   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -0.0148    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5928   -0.2048    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460    1.0670   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9785    1.5549   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7389   -0.9924    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257    0.7978   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    3.0848   -1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    1.6916    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9980   -0.4940   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -3.9605   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -0.0321   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.3304   -1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    0.8918    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    1.2052    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0122    2.0406   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    1.7343   -2.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    3.0215    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    3.3006    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    3.7555   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    2.5357   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3988   -1.0377    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402   -1.5817    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3253   -2.8549    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -1.9785   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -1.1373    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690   -0.1645   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.2463    1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -2.2138   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2981   -1.6779    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0945    1.1859   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    3.9541   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    3.3194   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -1.1082   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551    2.5937    2.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -4.3207   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -3.3249   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -4.8435   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 26  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 52  1  0  0  0  0
  8 22  1  0  0  0  0
  8 31  2  0  0  0  0
  9 24  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 28 32  1  0  0  0  0
 29 32  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 57  1  0  0  0  0
 32 56  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07249

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OCCCN2CCCCC2)C=C2N=CN=C(NC3=C(Cl)C=CC4=C3OCO4)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)

> <INCHI_KEY>
QHIMVPIOWKYPSO-UHFFFAOYSA-N

> <FORMULA>
C24H27ClN4O4

> <MOLECULAR_WEIGHT>
470.949

> <EXACT_MASS>
470.172083079

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9934077648795759

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41920245849509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-chloro-2H-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-amine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.300351849333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.645175266011078

> <JCHEM_PKA_STRONGEST_BASIC>
9.025592058336821

> <JCHEM_POLAR_SURFACE_AREA>
77.97

> <JCHEM_REFRACTIVITY>
126.12479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 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-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (DB07249)

Structure for N-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (DB07249)