(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(1-piperidyl)but-2-enamide

CovInDB Inhibitor

CI002460

Name

(E)-N-[4-(4-benzyloxy-3-chloro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(1-piperidyl)but-2-enamide

Molecular Formula

C₃₄H₃₄ClN₅O₃

Molecular Weight

595.24 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-(1-piperidyl)but-2-enamide

InChI

InChI=1S/C34H34ClN5O3/c1-2-42-32-20-29-27(19-30(32)39-33(41)12-9-17-40-15-7-4-8-16-40)34(25(21-36)22-37-29)38-26-13-14-31(28(35)18-26)43-23-24-10-5-3-6-11-24/h3,5-6,9-14,18-20,22H,2,4,7-8,15-17,23H2,1H3,(H,37,38)(H,39,41)/b12-9+

InChI Key

CFFCHXQRKUPYPT-FMIVXFBMSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

595.24 g/mol

Computed by RDKit

logP

6.13

Computed by ALOGPS

logS

-5.24

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

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.