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

CovInDB Inhibitor

CI002476

Name

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

Molecular Formula

C₃₄H₃₄ClN₅O₅

Molecular Weight

627.22 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-(4,4-dihydroxy-1-piperidyl)but-2-enamide

InChI

InChI=1S/C34H34ClN5O5/c1-2-44-31-19-28-26(18-29(31)39-32(41)9-6-14-40-15-12-34(42,43)13-16-40)33(24(20-36)21-37-28)38-25-10-11-30(27(35)17-25)45-22-23-7-4-3-5-8-23/h3-11,17-19,21,42-43H,2,12-16,22H2,1H3,(H,37,38)(H,39,41)/b9-6+

InChI Key

CBNJCHVHBCJGBE-RMKNXTFCSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

627.22 g/mol

Computed by RDKit

logP

4.55

Computed by ALOGPS

logS

-4.89

Computed by ALOGPS

Heavy Atom Count

45

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

4

Computed by RDKit

Rotatable Bond Count

11

Computed by RDKit

Topological Polar Surface Area

139.97 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.