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

C11H19NO2 — CID 7107075

IUPAC1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H19NO2/c1-8(13)12-7-6-11(14)9-4-2-3-5-10(9)12/h9-11,14H,2-7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyOERDUQPBGKQXHJ-MXWKQRLJSA-N
MW197.28 g/mol
LogP1.16
Rot. Bonds

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

1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone (PubChem CID 7107075) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
PubChem CID7107075
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](O)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H19NO2/c1-8(13)12-7-6-11(14)9-4-2-3-5-10(9)12/h9-11,14H,2-7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyOERDUQPBGKQXHJ-MXWKQRLJSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(2R)-2-[(1S,2S,5R)-2-hydroxy-5-methylcyclohexyl]pyrrolidin-1-yl]ethanone
CID 124874523
(4aS,7aS)-1-acetyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-4-carboxylic acid
CID 167740733
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-hydroxy-1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 129449015
1-[2-(2-hydroxycyclohexyl)piperidin-1-yl]butan-1-one
CID 79553643
cyclohexyl-[2-(2-hydroxycyclopentyl)piperidin-1-yl]methanone
CID 79545603
N,N-diethyl-2-(2-hydroxycyclopentyl)piperidine-1-carboxamide
CID 79545752
N-tert-butyl-2-(2-hydroxycyclohexyl)piperidine-1-carboxamide
CID 79552874
methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161
N-ethyl-2-(2-hydroxycyclopentyl)piperidine-1-carboxamide
CID 79545828
(4S)-1-methyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-4-ol
CID 130891305

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone (CID 7107075) is 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CC[C@H](O)[C@@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
The InChIKey is OERDUQPBGKQXHJ-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(13)12-7-6-11(14)9-4-2-3-5-10(9)12/h9-11,14H,2-7H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone?
1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone has a molecular weight of 197.28 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 7107075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).