(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one

C10H15NO — CID 14526647

IUPAC(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one
SMILESCN1C(=O)CC[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C10H15NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2,4,8-9H,3,5-7H2,1H3/t8-,9-/m0/s1
InChIKeyMHPVJHMDNRRFKW-IUCAKERBSA-N
MW165.24 g/mol
LogP1.57
Rot. Bonds

About (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one

(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one (PubChem CID 14526647) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one
PubChem CID14526647
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one
SMILESCN1C(=O)CC[C@@H]2C=CCC[C@@H]21
InChIInChI=1S/C10H15NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2,4,8-9H,3,5-7H2,1H3/t8-,9-/m0/s1
InChIKeyMHPVJHMDNRRFKW-IUCAKERBSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

AI 3-37220
CID 90567
SS-220
CID 40579125
1,2,3,6,7,9a-Hexahydroquinolizin-4-one
CID 11789379
N-oleoyl-4-methylpiperidin
CID 70607554
(4aR,8aS)-6-cyclopent-3-en-1-yl-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164626448
(5S)-6-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]-1,5-dimethylpiperidin-2-one
CID 70852566
1,2,3,6,9,9a-Hexahydroquinolizin-4-one
CID 10534846
1,2,3,6,8,9,10,11,11a,11b-Decahydrobenzo[a]quinolizin-4-one
CID 10774629
(3S,8aR)-2,3,8a-trimethyl-4,6-dihydro-3H-isoquinolin-1-one
CID 10921348
1-Methyl-3-pent-4-enylpiperidin-2-one
CID 11789834
(3S,8aR)-2,3-dimethyl-8a-prop-2-enyl-4,6-dihydro-3H-isoquinolin-1-one
CID 15831395
(9S,9aS)-9-ethenyl-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 49793762

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one?
The IUPAC name of (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one (CID 14526647) is (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one.
What is the SMILES notation for (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one?
The canonical SMILES for (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one is CN1C(=O)CC[C@@H]2C=CCC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one?
The InChIKey is MHPVJHMDNRRFKW-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2,4,8-9H,3,5-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one?
(4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one has a molecular weight of 165.24 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-methyl-3,4,4a,7,8,8a-hexahydroquinolin-2-one is sourced from PubChem (CID 14526647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).