5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one

C10H13NO — CID 138478027

IUPAC5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
SMILESCC1=CC=CC2C(=O)NCCC12
InChIInChI=1S/C10H13NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4,8-9H,5-6H2,1H3,(H,11,12)
InChIKeyYDAWPLATNCBOIH-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.25
Rot. Bonds

About 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one

5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one (PubChem CID 138478027) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
PubChem CID138478027
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
SMILESCC1=CC=CC2C(=O)NCCC12
InChIInChI=1S/C10H13NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4,8-9H,5-6H2,1H3,(H,11,12)
InChIKeyYDAWPLATNCBOIH-UHFFFAOYSA-N
XLogP1.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one (CID 138478027) is 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one is CC1=CC=CC2C(=O)NCCC12.
What is the InChIKey of 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is YDAWPLATNCBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4,8-9H,5-6H2,1H3,(H,11,12).
What are the key properties of 5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one?
5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 163.22 g/mol, XLogP of 1.25, 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,8a-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 138478027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).