(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one

C16H21NO — CID 10490446

IUPAC(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
SMILESO=C1C[C@@H]2CCCC[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-16-10-14-8-4-5-9-15(14)12-17(16)11-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+/m0/s1
InChIKeyPNPIPIOTFZASKP-LSDHHAIUSA-N
MW243.35 g/mol
LogP3.23
Rot. Bonds2

About (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one

(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one (PubChem CID 10490446) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
PubChem CID10490446
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
SMILESO=C1C[C@@H]2CCCC[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C16H21NO/c18-16-10-14-8-4-5-9-15(14)12-17(16)11-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+/m0/s1
InChIKeyPNPIPIOTFZASKP-LSDHHAIUSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-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-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
N-[[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 40898464
N-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 40898459
(4aS,7aS)-1,3-dibenzyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d]pyrimidin-2-one
CID 102209940
(4R)-1-benzyl-4-[hydroxy(diphenyl)methyl]pyrrolidin-2-one
CID 92845757
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
7-benzyl-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
CID 74505833
(4aS,9aS)-2-benzyl-7-[(4-methoxyphenyl)methyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 163143178
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
(6S)-1-benzyl-6-hydroxyazepan-2-one
CID 142998069
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 100897868

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
The IUPAC name of (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one (CID 10490446) is (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one.
What is the SMILES notation for (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
The canonical SMILES for (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one is O=C1C[C@@H]2CCCC[C@@H]2CN1Cc1ccccc1.
What is the InChIKey of (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
The InChIKey is PNPIPIOTFZASKP-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21NO/c18-16-10-14-8-4-5-9-15(14)12-17(16)11-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15+/m0/s1.
What are the key properties of (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
(4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one has a molecular weight of 243.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-benzyl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one is sourced from PubChem (CID 10490446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).