(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

CovInDB Inhibitor

CI006327

Name

(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

Molecular Formula

C₂₁H₂₂ClN₇O₂

Molecular Weight

439.1523506 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

InChI

InChI=1S/C21H22ClN7O2/c22-17-4-6-18(7-5-17)31-19-3-1-2-14(8-19)9-28-10-15-12-29(13-16(15)11-28)21(30)23-20-24-26-27-25-20/h1-8,15-16H,9-13H2,(H2,23,24,25,26,27,30)/t15-,16+

InChI Key

WQXDPMSQQFNMQB-IYBDPMFKSA-N

Canonical SMILES

O=C(Nc1nn[nH]n1)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

439.1523506 g/mol

Computed by RDKit

logP

3.727

Computed by ALOGPS

logS

-4.392

Computed by ALOGPS

Heavy Atom Count

31

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

99.27 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.