9-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

CovInDB Inhibitor

CI003403

Name

9-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

Molecular Formula

C₂₈H₃₁ClN₄O₂

Molecular Weight

490.21 g/mol

Structure

  Warhead   Similar Compounds

  Download

SDF 2D SDF 3D

IUPAC Name

9-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

InChI

InChI=1S/C28H31ClN4O2/c29-23-7-9-25(10-8-23)35-26-6-1-4-22(18-26)20-32-16-12-28(13-17-32)11-3-15-33(21-28)27(34)31-24-5-2-14-30-19-24/h1-2,4-10,14,18-19H,3,11-13,15-17,20-21H2,(H,31,34)

InChI Key

JTCXCQAZOXPOCF-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CCCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

490.21 g/mol

Computed by RDKit

logP

4.98

Computed by ALOGPS

logS

-4.7

Computed by ALOGPS

Heavy Atom Count

35

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

  Download

No similar natural compounds found for this inhibitor.