(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one

C7H12N2O — CID 92845009

IUPAC(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NC[C@@H]2CNCC[C@H]12
InChIInChI=1S/C7H12N2O/c10-7-6-1-2-8-3-5(6)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m0/s1
InChIKeyXLHNWTSCXPCOMK-WDSKDSINSA-N
MW140.19 g/mol
LogP-0.66
Rot. Bonds

About (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one

(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one (PubChem CID 92845009) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one
PubChem CID92845009
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one
SMILESO=C1NC[C@@H]2CNCC[C@H]12
InChIInChI=1S/C7H12N2O/c10-7-6-1-2-8-3-5(6)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m0/s1
InChIKeyXLHNWTSCXPCOMK-WDSKDSINSA-N
XLogP-0.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one (CID 92845009) is (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one is O=C1NC[C@@H]2CNCC[C@H]12.
What is the InChIKey of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one?
The InChIKey is XLHNWTSCXPCOMK-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12N2O/c10-7-6-1-2-8-3-5(6)4-9-7/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one?
(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one has a molecular weight of 140.19 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 92845009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).