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

CovInDB Inhibitor

CI002459

Name

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

Molecular Formula

C₃₅H₃₆ClN₅O₄

Molecular Weight

625.25 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-[2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide

InChI

InChI=1S/C35H36ClN5O4/c1-3-44-33-19-30-28(18-31(33)40-34(42)12-8-16-41-15-7-11-27(41)23-43-2)35(25(20-37)21-38-30)39-26-13-14-32(29(36)17-26)45-22-24-9-5-4-6-10-24/h4-6,8-10,12-14,17-19,21,27H,3,7,11,15-16,22-23H2,1-2H3,(H,38,39)(H,40,42)/b12-8+

InChI Key

HJOLBCDSMBNJFV-XYOKQWHBSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCC1COC

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

625.25 g/mol

Computed by RDKit

logP

6.04

Computed by ALOGPS

logS

-5.2

Computed by ALOGPS

Heavy Atom Count

45

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

13

Computed by RDKit

Topological Polar Surface Area

108.74 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.