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

CovInDB Inhibitor

CI002477

Name

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

Molecular Formula

C₃₁H₃₁N₅O₃

Molecular Weight

521.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C31H31N5O3/c1-4-38-29-18-27-26(17-28(29)35-30(37)11-8-16-36(2)3)31(23(19-32)20-33-27)34-24-12-14-25(15-13-24)39-21-22-9-6-5-7-10-22/h5-15,17-18,20H,4,16,21H2,1-3H3,(H,33,34)(H,35,37)/b11-8+

InChI Key

LCDBKVBITYDADF-DHZHZOJOSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

521.24 g/mol

Computed by RDKit

logP

4.89

Computed by ALOGPS

logS

-4.93

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

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.