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

CovInDB Inhibitor

CI002475

Name

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

Molecular Formula

C₃₄H₃₄ClN₅O₄

Molecular Weight

611.23 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C34H34ClN5O4/c1-2-43-32-19-29-27(18-30(32)39-33(42)9-6-14-40-15-12-26(41)13-16-40)34(24(20-36)21-37-29)38-25-10-11-31(28(35)17-25)44-22-23-7-4-3-5-8-23/h3-11,17-19,21,26,41H,2,12-16,22H2,1H3,(H,37,38)(H,39,42)/b9-6+

InChI Key

FRHVWTKQTWRREX-RMKNXTFCSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(O)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

611.23 g/mol

Computed by RDKit

logP

5.38

Computed by ALOGPS

logS

-4.99

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

3

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

119.74 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.