[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone

C16H21NO2 — CID 5338329

IUPAC[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2/t13-,14-,15+/m1/s1
InChIKeyFACYPGCUJNDXJS-KFWWJZLASA-N
MW259.35 g/mol
LogP2.45
Rot. Bonds1

About [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone

[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone (PubChem CID 5338329) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
PubChem CID5338329
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@H](O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2/t13-,14-,15+/m1/s1
InChIKeyFACYPGCUJNDXJS-KFWWJZLASA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone with MolForge

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Related Compounds

[(4S,4aS,8aR)-1-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] benzoate
CID 5338357
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 79546610
(2-hydroxypiperidin-1-yl)-phenylmethanone
CID 14920288
1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 7107075
(4-azido-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-phenylmethanone
CID 19833405
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
phenyl-[(2R)-2-piperidin-4-ylazepan-1-yl]methanone
CID 95241507
(2-fluorophenyl)-[2-(2-hydroxycyclopentyl)piperidin-1-yl]methanone
CID 79537046
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
CID 51724472
(2S)-1-benzoylpyrrolidine-2-carboxylate
CID 6988238

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone?
The IUPAC name of [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone (CID 5338329) is [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone.
What is the SMILES notation for [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone?
The canonical SMILES for [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@H](O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone?
The InChIKey is FACYPGCUJNDXJS-KFWWJZLASA-N. The full InChI is InChI=1S/C16H21NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-15,18H,4-5,8-11H2/t13-,14-,15+/m1/s1.
What are the key properties of [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone?
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone has a molecular weight of 259.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone is sourced from PubChem (CID 5338329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).