(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide

CovInDB Inhibitor

CI002494

Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide

Molecular Formula

C₃₂H₃₂ClN₅O₄

Molecular Weight

585.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide

InChI

InChI=1S/C32H32ClN5O4/c1-3-41-30-18-27-25(17-28(30)37-31(40)10-7-13-38(2)14-15-39)32(23(19-34)20-35-27)36-24-11-12-29(26(33)16-24)42-21-22-8-5-4-6-9-22/h4-12,16-18,20,39H,3,13-15,21H2,1-2H3,(H,35,36)(H,37,40)/b10-7+

InChI Key

XQMZYPWMBLSXOO-JXMROGBWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCO

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

585.21 g/mol

Computed by RDKit

logP

5.02

Computed by ALOGPS

logS

-4.97

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

3

Computed by RDKit

Rotatable Bond Count

13

Computed by RDKit

Topological Polar Surface Area

119.74 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.