8-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

CovInDB Inhibitor

CI003404

Name

8-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

Molecular Formula

C₂₈H₃₁ClN₄O₂

Molecular Weight

490.21 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

8-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

InChI

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

InChI Key

KBYUTIVGWPRGFI-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CCCC2(CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

490.21 g/mol

Computed by RDKit

logP

4.99

Computed by ALOGPS

logS

-4.67

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.