6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C11H15NO — CID 19804098

IUPAC6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESCC1=C(C)CC2CCNC(=O)C2=C1
InChIInChI=1S/C11H15NO/c1-7-5-9-3-4-12-11(13)10(9)6-8(7)2/h6,9H,3-5H2,1-2H3,(H,12,13)
InChIKeyXPVBZLJFBAAWOG-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.79
Rot. Bonds

About 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 19804098) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID19804098
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESCC1=C(C)CC2CCNC(=O)C2=C1
InChIInChI=1S/C11H15NO/c1-7-5-9-3-4-12-11(13)10(9)6-8(7)2/h6,9H,3-5H2,1-2H3,(H,12,13)
InChIKeyXPVBZLJFBAAWOG-UHFFFAOYSA-N
XLogP1.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 6,7-dimethyl-3,4,4a,5-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 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 19804098) is 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is CC1=C(C)CC2CCNC(=O)C2=C1.
What is the InChIKey of 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is XPVBZLJFBAAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-7-5-9-3-4-12-11(13)10(9)6-8(7)2/h6,9H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 177.25 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 19804098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).