1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H19N3O2 — CID 103194157

IUPAC1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cccc(C(=O)N2CCCC3C(=O)NCC32)c1N
InChIInChI=1S/C15H19N3O2/c1-9-4-2-5-11(13(9)16)15(20)18-7-3-6-10-12(18)8-17-14(10)19/h2,4-5,10,12H,3,6-8,16H2,1H3,(H,17,19)
InChIKeyAIEJEMKXUXVCII-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.93
Rot. Bonds1

About 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194157) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194157
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cccc(C(=O)N2CCCC3C(=O)NCC32)c1N
InChIInChI=1S/C15H19N3O2/c1-9-4-2-5-11(13(9)16)15(20)18-7-3-6-10-12(18)8-17-14(10)19/h2,4-5,10,12H,3,6-8,16H2,1H3,(H,17,19)
InChIKeyAIEJEMKXUXVCII-UHFFFAOYSA-N
XLogP0.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-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 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194157) is 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1cccc(C(=O)N2CCCC3C(=O)NCC32)c1N.
What is the InChIKey of 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AIEJEMKXUXVCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-4-2-5-11(13(9)16)15(20)18-7-3-6-10-12(18)8-17-14(10)19/h2,4-5,10,12H,3,6-8,16H2,1H3,(H,17,19).
What are the key properties of 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 273.34 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).