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

CovInDB Inhibitor

CI002485

Name

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

Molecular Formula

C₃₆H₃₈ClN₅O₃

Molecular Weight

623.27 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C36H38ClN5O3/c1-4-44-34-20-31-29(19-32(34)41-35(43)14-9-17-42-24(2)10-8-11-25(42)3)36(27(21-38)22-39-31)40-28-15-16-33(30(37)18-28)45-23-26-12-6-5-7-13-26/h5-7,9,12-16,18-20,22,24-25H,4,8,10-11,17,23H2,1-3H3,(H,39,40)(H,41,43)/b14-9+

InChI Key

YDUHWIGPWFJEMF-NTEUORMPSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C(C)CCCC1C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

623.27 g/mol

Computed by RDKit

logP

6.63

Computed by ALOGPS

logS

-5.38

Computed by ALOGPS

Heavy Atom Count

45

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

  Download

No similar natural compounds found for this inhibitor.