(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C23H27NO — CID 102237905

IUPAC(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESC[C@H](c1ccccc1)N1[C@H](c2ccccc2)CC(=O)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H27NO/c1-17(18-10-4-2-5-11-18)24-21-15-9-8-14-20(21)23(25)16-22(24)19-12-6-3-7-13-19/h2-7,10-13,17,20-22H,8-9,14-16H2,1H3/t17-,20+,21+,22+/m1/s1
InChIKeyONTHBTSNGIWRLG-MNAPGUCWSA-N
MW333.48 g/mol
LogP5.32
Rot. Bonds3

About (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 102237905) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID102237905
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESC[C@H](c1ccccc1)N1[C@H](c2ccccc2)CC(=O)[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H27NO/c1-17(18-10-4-2-5-11-18)24-21-15-9-8-14-20(21)23(25)16-22(24)19-12-6-3-7-13-19/h2-7,10-13,17,20-22H,8-9,14-16H2,1H3/t17-,20+,21+,22+/m1/s1
InChIKeyONTHBTSNGIWRLG-MNAPGUCWSA-N
XLogP5.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-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

6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
CID 101182448
(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 132550857
2-phenyl-1-[(1S)-1-phenylethyl]aziridine
CID 71369134
(3R,4S)-3-deuterio-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 10538773
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
(2S,5R)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 10976568
(2S)-2-(4-bromophenyl)-1-[(1R)-1-phenylethyl]piperidine
CID 118395762
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890
(2S)-2-phenyl-1-propan-2-ylpiperidine
CID 140931618
1-[1-(2,5-diphenylpyrrolidin-1-yl)ethyl]-2,5-diphenylpyrrolidine
CID 89471638
methyl (2S)-2-phenyl-2-[(2R)-2-phenylpyrrolidin-1-yl]acetate
CID 102206721
2-(1-phenylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929079

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 102237905) is (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is C[C@H](c1ccccc1)N1[C@H](c2ccccc2)CC(=O)[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is ONTHBTSNGIWRLG-MNAPGUCWSA-N. The full InChI is InChI=1S/C23H27NO/c1-17(18-10-4-2-5-11-18)24-21-15-9-8-14-20(21)23(25)16-22(24)19-12-6-3-7-13-19/h2-7,10-13,17,20-22H,8-9,14-16H2,1H3/t17-,20+,21+,22+/m1/s1.
What are the key properties of (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 333.48 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 102237905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).