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

C25H25ClN4O2 — CID 162649915

IUPAC(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIInChI=1S/C25H25ClN4O2/c26-21-6-8-23(9-7-21)32-24-5-1-3-18(11-24)13-29-14-19-16-30(17-20(19)15-29)25(31)28-22-4-2-10-27-12-22/h1-12,19-20H,13-17H2,(H,28,31)/t19-,20+
InChIKeyHYFQZAQGANNEFH-BGYRXZFFSA-N
MW448.95 g/mol
LogP5.12
Rot. Bonds5

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

(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 162649915) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID162649915
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIInChI=1S/C25H25ClN4O2/c26-21-6-8-23(9-7-21)32-24-5-1-3-18(11-24)13-29-14-19-16-30(17-20(19)15-29)25(31)28-22-4-2-10-27-12-22/h1-12,19-20H,13-17H2,(H,28,31)/t19-,20+
InChIKeyHYFQZAQGANNEFH-BGYRXZFFSA-N
XLogP5.12
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 162649915) is (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(Nc1cccnc1)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is HYFQZAQGANNEFH-BGYRXZFFSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c26-21-6-8-23(9-7-21)32-24-5-1-3-18(11-24)13-29-14-19-16-30(17-20(19)15-29)25(31)28-22-4-2-10-27-12-22/h1-12,19-20H,13-17H2,(H,28,31)/t19-,20+.
What are the key properties of (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 162649915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).