6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one

C18H17NO2 — CID 71130369

IUPAC6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one
SMILESCc1c(-c2ccccc2)c2cc(CO)ccc2c(=O)n1C
InChIInChI=1S/C18H17NO2/c1-12-17(14-6-4-3-5-7-14)16-10-13(11-20)8-9-15(16)18(21)19(12)2/h3-10,20H,11H2,1-2H3
InChIKeyVLMWUWBLEMCQMY-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.01
Rot. Bonds2

About 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one

6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one (PubChem CID 71130369) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one
PubChem CID71130369
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one
SMILESCc1c(-c2ccccc2)c2cc(CO)ccc2c(=O)n1C
InChIInChI=1S/C18H17NO2/c1-12-17(14-6-4-3-5-7-14)16-10-13(11-20)8-9-15(16)18(21)19(12)2/h3-10,20H,11H2,1-2H3
InChIKeyVLMWUWBLEMCQMY-UHFFFAOYSA-N
XLogP3.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-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-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one?
The IUPAC name of 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one (CID 71130369) is 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one is Cc1c(-c2ccccc2)c2cc(CO)ccc2c(=O)n1C.
What is the InChIKey of 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one?
The InChIKey is VLMWUWBLEMCQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-17(14-6-4-3-5-7-14)16-10-13(11-20)8-9-15(16)18(21)19(12)2/h3-10,20H,11H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one?
6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one has a molecular weight of 279.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2,3-dimethyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 71130369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).