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

CovInDB Inhibitor

CI003400

Name

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

Molecular Formula

C₂₈H₃₁ClN₄O₂

Molecular Weight

490.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

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

InChI Key

KHDLXPSQSWAGNM-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CCC2(CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

490.21 g/mol

Computed by RDKit

logP

4.97

Computed by ALOGPS

logS

-4.73

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

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No similar natural compounds found for this inhibitor.