3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

C12H19NO2 — CID 20820154

IUPAC3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCC(=O)C1CC2CC(=O)CCC2CN1C
InChIInChI=1S/C12H19NO2/c1-8(14)12-6-10-5-11(15)4-3-9(10)7-13(12)2/h9-10,12H,3-7H2,1-2H3
InChIKeyKJMITKKGPMWBAH-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.26
Rot. Bonds1

About 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one

3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (PubChem CID 20820154) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.

Molecular Properties

Compound Name3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
PubChem CID20820154
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
SMILESCC(=O)C1CC2CC(=O)CCC2CN1C
InChIInChI=1S/C12H19NO2/c1-8(14)12-6-10-5-11(15)4-3-9(10)7-13(12)2/h9-10,12H,3-7H2,1-2H3
InChIKeyKJMITKKGPMWBAH-UHFFFAOYSA-N
XLogP1.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
CID 20759050
(3S,4aS,8aR)-2-acetyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid;(3S,4aS,8aR)-2,3-diacetyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;(1R)-1-phenylethanamine
CID 158716619
1-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]ethanone
CID 59918461
1-[(2S)-1,4-dimethylpyrrolidin-2-yl]ethanone
CID 59902800
1-[(2R,4R)-4-amino-1-methylpyrrolidin-2-yl]ethanone
CID 70192630
2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 58885307
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 5288070
tert-butyl N-[(2S,3aR,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroinden-2-yl]carbamate
CID 99996619
(4aS,7S,8aS)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 12839726
5-acetyl-1-methylpyrrolidin-3-one;ethane
CID 142036222
1-[4-(dimethylamino)-1-methylpyrrolidin-2-yl]ethanone
CID 20647920
1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)ethanone
CID 20660431

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The IUPAC name of 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one (CID 20820154) is 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one.
What is the SMILES notation for 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The canonical SMILES for 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is CC(=O)C1CC2CC(=O)CCC2CN1C.
What is the InChIKey of 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
The InChIKey is KJMITKKGPMWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(14)12-6-10-5-11(15)4-3-9(10)7-13(12)2/h9-10,12H,3-7H2,1-2H3.
What are the key properties of 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one?
3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one has a molecular weight of 209.29 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one is sourced from PubChem (CID 20820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).