1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one

C20H26N2O2 — CID 9296296

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H26N2O2/c23-19-6-3-12-22(19)18-9-7-16(8-10-18)20(24)21-13-11-15-4-1-2-5-17(15)14-21/h7-10,15,17H,1-6,11-14H2/t15-,17+/m1/s1
InChIKeyNEHUUHVNLASADF-WBVHZDCISA-N
MW326.44 g/mol
LogP3.47
Rot. Bonds2

About 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 9296296) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID9296296
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(c1ccc(N2CCCC2=O)cc1)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C20H26N2O2/c23-19-6-3-12-22(19)18-9-7-16(8-10-18)20(24)21-13-11-15-4-1-2-5-17(15)14-21/h7-10,15,17H,1-6,11-14H2/t15-,17+/m1/s1
InChIKeyNEHUUHVNLASADF-WBVHZDCISA-N
XLogP3.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-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

1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060
1-[4-[4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 75589887
1-[4-(2-oxopiperidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 32978699
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
1-[4-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46564409
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
1-[4-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 24610385
1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 134021429
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561
1-[4-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 95337402
1-[4-(1,3-thiazolidine-3-carbonyl)phenyl]pyrrolidin-2-one
CID 29184328

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one (CID 9296296) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one is O=C(c1ccc(N2CCCC2=O)cc1)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is NEHUUHVNLASADF-WBVHZDCISA-N. The full InChI is InChI=1S/C20H26N2O2/c23-19-6-3-12-22(19)18-9-7-16(8-10-18)20(24)21-13-11-15-4-1-2-5-17(15)14-21/h7-10,15,17H,1-6,11-14H2/t15-,17+/m1/s1.
What are the key properties of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 326.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 9296296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).