(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one

C10H15NO2 — CID 130951224

IUPAC(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one
SMILESC[C@@H]1NC2=C(C[C@H]1O)C(=O)CCC2
InChIInChI=1S/C10H15NO2/c1-6-10(13)5-7-8(11-6)3-2-4-9(7)12/h6,10-11,13H,2-5H2,1H3/t6-,10+/m0/s1
InChIKeyLBYOYVKCUFCKFY-QUBYGPBYSA-N
MW181.23 g/mol
LogP0.74
Rot. Bonds

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

(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one (PubChem CID 130951224) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one
PubChem CID130951224
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one
SMILESC[C@@H]1NC2=C(C[C@H]1O)C(=O)CCC2
InChIInChI=1S/C10H15NO2/c1-6-10(13)5-7-8(11-6)3-2-4-9(7)12/h6,10-11,13H,2-5H2,1H3/t6-,10+/m0/s1
InChIKeyLBYOYVKCUFCKFY-QUBYGPBYSA-N
XLogP0.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 12742313
(5S,6S)-5-hydroxy-6-methylpiperidin-2-one
CID 86335302
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304
5-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 12612699
8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
CID 130028950
(5S)-5-methylpyrrolidin-2-one
CID 7458701
3-methylcycloheptane-1,2,4-trione
CID 140640059
(4R,5S)-4,5-dimethylpyrrolidin-2-one;methanol
CID 159095548
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940
7-methoxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 141317765
(5S)-5-methylpyrrolidin-2-one;hydrochloride
CID 69463924
5-methylpyrrolidin-2-one;hydrate
CID 142802417

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one?
The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one (CID 130951224) is (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one?
The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one is C[C@@H]1NC2=C(C[C@H]1O)C(=O)CCC2.
What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one?
The InChIKey is LBYOYVKCUFCKFY-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-10(13)5-7-8(11-6)3-2-4-9(7)12/h6,10-11,13H,2-5H2,1H3/t6-,10+/m0/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one?
(2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one has a molecular weight of 181.23 g/mol, XLogP of 0.74, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydro-1H-quinolin-5-one is sourced from PubChem (CID 130951224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).