4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide

CovInDB Inhibitor

CI001311

Name

4-[[3-(4-Chlorophenoxy)phenyl]methyl]-N-isoquinolin-4-ylpiperazine-1-carboxamide

Molecular Formula

C₂₇H₂₅ClN₄O₂

Molecular Weight

473 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-isoquinolyl)piperazine-1-carboxamide

InChI

InChI=1S/C27H25ClN4O2/c28-22-8-10-23(11-9-22)34-24-6-3-4-20(16-24)19-31-12-14-32(15-13-31)27(33)30-26-18-29-17-21-5-1-2-7-25(21)26/h1-11,16-18H,12-15,19H2,(H,30,33)

InChI Key

CBBTWWBNUKIYKH-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cncc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

473 g/mol

Computed by RDKit

logP

5.05

Computed by ALOGPS

logS

-4.87

Computed by ALOGPS

Heavy Atom Count

34

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

57.7 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.