5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

C10H17NO — CID 130136263

IUPAC5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESCC1CCCC2C(=O)NCCC12
InChIInChI=1S/C10H17NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h7-9H,2-6H2,1H3,(H,11,12)
InChIKeyHOSMGRZQYDQIRZ-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.56
Rot. Bonds

About 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one

5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (PubChem CID 130136263) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
PubChem CID130136263
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
SMILESCC1CCCC2C(=O)NCCC12
InChIInChI=1S/C10H17NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h7-9H,2-6H2,1H3,(H,11,12)
InChIKeyHOSMGRZQYDQIRZ-UHFFFAOYSA-N
XLogP1.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

5-(hydroxymethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one
CID 130136419
3-cyclobutylpyrrolidin-2-one
CID 105428038
3-(3,5-dimethylcyclohexyl)azepan-2-one
CID 104679675
4-methyl-7,8-dimethylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CID 123973221
3-[(2-methylcyclopentyl)methylamino]pyrrolidin-2-one
CID 130734571
2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 126837540
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
3-(2-oxopiperidin-4-yl)piperidin-2-one
CID 118294795
(3R)-3-hydroxypyrrolidin-2-one
CID 641547
(3S)-3-[(2R)-pyrrolidin-2-yl]pyrrolidin-2-one
CID 178194652
3-methylazepan-2-one
CID 581216

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The IUPAC name of 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one (CID 130136263) is 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is CC1CCCC2C(=O)NCCC12.
What is the InChIKey of 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
The InChIKey is HOSMGRZQYDQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h7-9H,2-6H2,1H3,(H,11,12).
What are the key properties of 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one?
5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 130136263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).