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

CovInDB Inhibitor

CI002471

Name

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

Molecular Formula

C₂₈H₃₁ClN₆O₃

Molecular Weight

534.21 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C28H31ClN6O3/c1-4-38-26-16-23-21(15-24(26)33-27(36)6-5-9-34(2)3)28(19(17-30)18-31-23)32-20-7-8-25(22(29)14-20)35-10-12-37-13-11-35/h5-8,14-16,18H,4,9-13H2,1-3H3,(H,31,32)(H,33,36)/b6-5+

InChI Key

YMGSXLGOBDZXQH-AATRIKPKSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(N4CCOCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

534.21 g/mol

Computed by RDKit

logP

4.38

Computed by ALOGPS

logS

-4.62

Computed by ALOGPS

Heavy Atom Count

38

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

9

Computed by RDKit

Topological Polar Surface Area

102.75 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.