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

CovInDB Inhibitor

CI002457

Name

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

Molecular Formula

C₃₂H₃₀N₆O₃

Molecular Weight

546.24 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C32H30N6O3/c1-4-40-30-17-27-26(16-28(30)37-31(39)11-8-14-38(2)3)32(24(19-34)20-35-27)36-25-12-13-29(23(15-25)18-33)41-21-22-9-6-5-7-10-22/h5-13,15-17,20H,4,14,21H2,1-3H3,(H,35,36)(H,37,39)/b11-8+

InChI Key

GFRRUJXUMZJUGB-DHZHZOJOSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

546.24 g/mol

Computed by RDKit

logP

4

Computed by ALOGPS

logS

-4.96

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

123.3 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.