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

CovInDB Inhibitor

CI002484

Name

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

Molecular Formula

C₃₀H₂₈ClN₅O₃

Molecular Weight

541.19 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C30H28ClN5O3/c1-36(2)13-7-10-29(37)35-26-15-23-25(16-28(26)38-3)33-18-21(17-32)30(23)34-22-11-12-27(24(31)14-22)39-19-20-8-5-4-6-9-20/h4-12,14-16,18H,13,19H2,1-3H3,(H,33,34)(H,35,37)/b10-7+

InChI Key

AILSWWUTQDGMFN-JXMROGBWSA-N

Canonical SMILES

COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

541.19 g/mol

Computed by RDKit

logP

5.25

Computed by ALOGPS

logS

-5.02

Computed by ALOGPS

Heavy Atom Count

39

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.