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

CovInDB Inhibitor

CI006346

Name

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

Molecular Formula

C₂₇H₂₅ClN₄O₃

Molecular Weight

488.1615183 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C27H25ClN4O3/c28-21-8-10-22(11-9-21)34-23-5-3-4-18(12-23)13-31-14-19-16-32(17-20(19)15-31)27(33)29-26-24-6-1-2-7-25(24)35-30-26/h1-12,19-20H,13-17H2,(H,29,30,33)/t19-,20+

InChI Key

UBWIBAPMMSCILA-BGYRXZFFSA-N

Canonical SMILES

O=C(Nc1noc2ccccc12)N1C[C@@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

488.1615183 g/mol

Computed by RDKit

logP

5.128

Computed by ALOGPS

logS

-5.724

Computed by ALOGPS

Heavy Atom Count

35

Computed by RDKit

Ring Count

6

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

70.84 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.