3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

C18H21N3O2 — CID 94612980

IUPAC3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H21N3O2/c22-17(20-11-5-7-13-6-1-2-8-15(13)20)14-12-19-16-9-3-4-10-21(16)18(14)23/h3-4,9-10,12-13,15H,1-2,5-8,11H2/t13-,15+/m0/s1
InChIKeyHQLLILPVBFLNFH-DZGCQCFKSA-N
MW311.38 g/mol
LogP2.49
Rot. Bonds1

About 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one

3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 94612980) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID94612980
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C(c1cnc2ccccn2c1=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C18H21N3O2/c22-17(20-11-5-7-13-6-1-2-8-15(13)20)14-12-19-16-9-3-4-10-21(16)18(14)23/h3-4,9-10,12-13,15H,1-2,5-8,11H2/t13-,15+/m0/s1
InChIKeyHQLLILPVBFLNFH-DZGCQCFKSA-N
XLogP2.49
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-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

3-(3,5-Dimethylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 24660068
N-cyclohexyl-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45836587
N-(4-ethylcyclohexyl)-N,9-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 136520236
3-{[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45226247
N-(4-butylcyclohexyl)-6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 126668400
3-(4-Methylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16614680
3-(3-Methylpiperidine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 16621167
N-(cyclohexylmethyl)-N-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 42949413
3-(2-Cyclohexyliminopyridine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
CID 45829344
N-(4-methylcyclohexyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 45836323
N-[1-(cyclohexylmethyl)-3-piperidinyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 45930645
3-{[(4aR*,8aR*)-6-(3-methylbutyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 45932641

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one (CID 94612980) is 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is O=C(c1cnc2ccccn2c1=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HQLLILPVBFLNFH-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17(20-11-5-7-13-6-1-2-8-15(13)20)14-12-19-16-9-3-4-10-21(16)18(14)23/h3-4,9-10,12-13,15H,1-2,5-8,11H2/t13-,15+/m0/s1.
What are the key properties of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one?
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 94612980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).