(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one

C16H21NO2 — CID 11889561

IUPAC(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one
SMILESCN1[C@@H](c2ccccc2)CC(=O)[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C16H21NO2/c1-17-13(12-7-3-2-4-8-12)11-15(18)16(19)10-6-5-9-14(16)17/h2-4,7-8,13-14,19H,5-6,9-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyHKCYHEPGBFQGFR-IJEWVQPXSA-N
MW259.35 g/mol
LogP2.31
Rot. Bonds1

About (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one

(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one (PubChem CID 11889561) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one
PubChem CID11889561
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one
SMILESCN1[C@@H](c2ccccc2)CC(=O)[C@@]2(O)CCCC[C@H]12
InChIInChI=1S/C16H21NO2/c1-17-13(12-7-3-2-4-8-12)11-15(18)16(19)10-6-5-9-14(16)17/h2-4,7-8,13-14,19H,5-6,9-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyHKCYHEPGBFQGFR-IJEWVQPXSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one with MolForge

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Related Compounds

4a-hydroxy-1-methyl-2-phenyl-2,3,5,6,7,7a-hexahydrocyclopenta[b]pyridin-4-one
CID 23935811
(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinolin-1-ium-4-one
CID 11889560
1,2,2-trimethyl-5-phenylpyrrolidin-3-one
CID 6420665
2-(1-hydroxy-2-phenylcyclohexyl)-3-methylbutanoic acid
CID 105403267
N-[(2S,6R)-1-methyl-2,6-diphenylpiperidin-4-ylidene]hydroxylamine
CID 873157
1-methyl-2-phenylazepane
CID 23447707
(2R,3R,6S)-1-methyl-2,3,6-triphenylpiperidin-4-one
CID 11909630
1-phenyl-2-piperidin-1-ylcyclohexan-1-ol
CID 68530299
7,8-diphenyl-7-azabicyclo[4.2.0]octan-1-ol
CID 13085430
1-(4-chloro-1-methylpyrazol-5-yl)-2-phenylcyclohexan-1-ol
CID 114633240
1-(5-bromo-3-methyltriazol-4-yl)-2-phenylcyclohexan-1-ol
CID 106461059
1-cyclohexyl-3-hydroxy-3-phenyl-1-azaspiro[3.5]nonan-2-one
CID 10470842

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one?
The IUPAC name of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one (CID 11889561) is (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one.
What is the SMILES notation for (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one?
The canonical SMILES for (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one is CN1[C@@H](c2ccccc2)CC(=O)[C@@]2(O)CCCC[C@H]12.
What is the InChIKey of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one?
The InChIKey is HKCYHEPGBFQGFR-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H21NO2/c1-17-13(12-7-3-2-4-8-12)11-15(18)16(19)10-6-5-9-14(16)17/h2-4,7-8,13-14,19H,5-6,9-11H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one?
(2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one has a molecular weight of 259.35 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-4a-hydroxy-1-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-quinolin-4-one is sourced from PubChem (CID 11889561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).