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

C10H15NO — CID 123792758

IUPAC3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCC1=NCC2CCC(=O)CC2C1
InChIInChI=1S/C10H15NO/c1-7-4-9-5-10(12)3-2-8(9)6-11-7/h8-9H,2-6H2,1H3
InChIKeySVILSCYMVPPSSS-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.84
Rot. Bonds

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

3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (PubChem CID 123792758) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
PubChem CID123792758
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
SMILESCC1=NCC2CCC(=O)CC2C1
InChIInChI=1S/C10H15NO/c1-7-4-9-5-10(12)3-2-8(9)6-11-7/h8-9H,2-6H2,1H3
InChIKeySVILSCYMVPPSSS-UHFFFAOYSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

Mearsine
CID 442648
(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
CID 53253907
8-propyl-2,3,5,6,7,8,8a,9,9a,10a-decahydro-1H-acridin-4-one
CID 91374922
1-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]propan-2-one
CID 135075822
(1S,4R,7R)-2,7-Dimethyl-3-azabicyclo(2.2.2)oct-2-en-6-one
CID 182876
1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
CID 10776396
N-(2-Acetylcyclohexylidene)cyclohexylamine
CID 539371
3,4,4a,6,7,8-hexahydro-2H-quinolin-5-one
CID 54012177
7,7-Dimethyl-2,3,4,4a,6,8-hexahydroquinolin-5-one
CID 54017108
2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 91456149
1-ethyl-4a,5,6,7,8,8a-hexahydro-3H-isoquinolin-4-one
CID 117661646
2,3-dimethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
CID 123481761

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The IUPAC name of 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one (CID 123792758) is 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The canonical SMILES for 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is CC1=NCC2CCC(=O)CC2C1.
What is the InChIKey of 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
The InChIKey is SVILSCYMVPPSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-4-9-5-10(12)3-2-8(9)6-11-7/h8-9H,2-6H2,1H3.
What are the key properties of 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one?
3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one has a molecular weight of 165.24 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4a,5,7,8,8a-hexahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 123792758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).