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

CovInDB Inhibitor

CI002452

Name

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

Molecular Formula

C₃₄H₃₁ClN₆O₃

Molecular Weight

606.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C34H31ClN6O3/c1-4-43-32-18-29-26(17-30(32)40-33(42)10-7-15-41(2)3)34(23(19-36)20-38-29)39-24-11-12-31(27(35)16-24)44-21-22-13-14-37-28-9-6-5-8-25(22)28/h5-14,16-18,20H,4,15,21H2,1-3H3,(H,38,39)(H,40,42)/b10-7+

InChI Key

SEBXYMBDVHCYBM-JXMROGBWSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

606.21 g/mol

Computed by RDKit

logP

5.73

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

44

Computed by RDKit

Ring Count

5

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

112.4 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.