(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C15H19N3O2 — CID 97224542

IUPAC(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCc1cncc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C15H19N3O2/c1-10-6-11(8-16-7-10)15(20)18-9-14(19)17-12-4-2-3-5-13(12)18/h6-8,12-13H,2-5,9H2,1H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyPQDKAIRHVUDQGJ-CHWSQXEVSA-N
MW273.34 g/mol
LogP1.27
Rot. Bonds1

About (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 97224542) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID97224542
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCc1cncc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)c1
InChIInChI=1S/C15H19N3O2/c1-10-6-11(8-16-7-10)15(20)18-9-14(19)17-12-4-2-3-5-13(12)18/h6-8,12-13H,2-5,9H2,1H3,(H,17,19)/t12-,13-/m1/s1
InChIKeyPQDKAIRHVUDQGJ-CHWSQXEVSA-N
XLogP1.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263120
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124513794
(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100645424
5-(3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl)furan-3-carboxylic acid
CID 120549731
3,3-dimethyl-4-(5-methylpyridine-3-carbonyl)piperazine-2,6-dione
CID 66074798
5-[(4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]thiophene-2-carboxylic acid
CID 125120150
(5-methyl-3-pyridinyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119999315
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
(4aR,8aS)-4-(2-methylsulfanylbenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 99841195
5-[(4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 97076194
(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97078533
(3aR,6aS)-4-(2-methoxyethyl)-1-(5-methylpyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97408112

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 97224542) is (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is Cc1cncc(C(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)c1.
What is the InChIKey of (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is PQDKAIRHVUDQGJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-6-11(8-16-7-10)15(20)18-9-14(19)17-12-4-2-3-5-13(12)18/h6-8,12-13H,2-5,9H2,1H3,(H,17,19)/t12-,13-/m1/s1.
What are the key properties of (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 273.34 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(5-methylpyridine-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 97224542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).