(E)-N-[4-(4-benzyloxyanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002501

Name

(E)-N-[4-(4-benzyloxyanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₀H₂₉N₅O₃

Molecular Weight

507.23 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(4-benzyloxyanilino)-3-cyano-7-methoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C30H29N5O3/c1-35(2)15-7-10-29(36)34-27-16-25-26(17-28(27)37-3)32-19-22(18-31)30(25)33-23-11-13-24(14-12-23)38-20-21-8-5-4-6-9-21/h4-14,16-17,19H,15,20H2,1-3H3,(H,32,33)(H,34,36)/b10-7+

InChI Key

VZMNZEALGODQPC-JXMROGBWSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

507.23 g/mol

Computed by RDKit

logP

4.61

Computed by ALOGPS

logS

-4.88

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

99.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.