(3aS,7aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

CovInDB Inhibitor

CI006324

Name

(3aS,7aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

Molecular Formula

C₂₆H₂₇ClN₄O₂

Molecular Weight

462.1822538 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(3aS,7aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(3-pyridyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

InChI

InChI=1S/C26H27ClN4O2/c27-22-6-8-24(9-7-22)33-25-5-1-3-19(13-25)15-30-16-20-10-12-31(18-21(20)17-30)26(32)29-23-4-2-11-28-14-23/h1-9,11,13-14,20-21H,10,12,15-18H2,(H,29,32)/t20-,21+/m1/s1

InChI Key

NEYYEHJSQDKWHF-RTWAWAEBSA-N

Canonical SMILES

O=C(Nc1cccnc1)N1CC[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

462.1822538 g/mol

Computed by RDKit

logP

4.743

Computed by ALOGPS

logS

-4.619

Computed by ALOGPS

Heavy Atom Count

33

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.