(E)-N-[4-[3-chloro-4-[(1S)-indan-1-yl]oxy-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

CovInDB Inhibitor

CI002472

Name

(E)-N-[4-[3-chloro-4-[(1S)-indan-1-yl]oxy-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

Molecular Formula

C₃₃H₃₂ClN₅O₃

Molecular Weight

581.22 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(E)-N-[4-[3-chloro-4-[(1S)-indan-1-yl]oxy-anilino]-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide

InChI

InChI=1S/C33H32ClN5O3/c1-4-41-31-18-27-25(17-28(31)38-32(40)10-7-15-39(2)3)33(22(19-35)20-36-27)37-23-12-14-30(26(34)16-23)42-29-13-11-21-8-5-6-9-24(21)29/h5-10,12,14,16-18,20,29H,4,11,13,15H2,1-3H3,(H,36,37)(H,38,40)/b10-7+/t29-/m0/s1

InChI Key

JSFBWAVHVHBINF-AELAXVIFSA-N

Canonical SMILES

CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

581.22 g/mol

Computed by RDKit

logP

5.78

Computed by ALOGPS

logS

-5.12

Computed by ALOGPS

Heavy Atom Count

42

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

7

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

10

Computed by RDKit

Topological Polar Surface Area

99.51 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.