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

C10H15NO — CID 22161705

IUPAC3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCC1CC2=CC(=O)CCC2CN1
InChIInChI=1S/C10H15NO/c1-7-4-9-5-10(12)3-2-8(9)6-11-7/h5,7-8,11H,2-4,6H2,1H3
InChIKeyKNXLWLPAPLUQEG-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.27
Rot. Bonds

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

3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 22161705) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID22161705
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCC1CC2=CC(=O)CCC2CN1
InChIInChI=1S/C10H15NO/c1-7-4-9-5-10(12)3-2-8(9)6-11-7/h5,7-8,11H,2-4,6H2,1H3
InChIKeyKNXLWLPAPLUQEG-UHFFFAOYSA-N
XLogP1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 22161705) is 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one is CC1CC2=CC(=O)CCC2CN1.
What is the InChIKey of 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is KNXLWLPAPLUQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-4-9-5-10(12)3-2-8(9)6-11-7/h5,7-8,11H,2-4,6H2,1H3.
What are the key properties of 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one?
3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 165.24 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 22161705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).