6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

C20H21NO2 — CID 174453891

IUPAC6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1cc(-c2ccccc2)c2cc(CO)ccc2c1=O
InChIInChI=1S/C20H21NO2/c1-14(2)11-21-12-19(16-6-4-3-5-7-16)18-10-15(13-22)8-9-17(18)20(21)23/h3-10,12,14,22H,11,13H2,1-2H3
InChIKeyLEGVJJQNBCZGLJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.82
Rot. Bonds4

About 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (PubChem CID 174453891) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
PubChem CID174453891
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1cc(-c2ccccc2)c2cc(CO)ccc2c1=O
InChIInChI=1S/C20H21NO2/c1-14(2)11-21-12-19(16-6-4-3-5-7-16)18-10-15(13-22)8-9-17(18)20(21)23/h3-10,12,14,22H,11,13H2,1-2H3
InChIKeyLEGVJJQNBCZGLJ-UHFFFAOYSA-N
XLogP3.82
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (CID 174453891) is 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is CC(C)Cn1cc(-c2ccccc2)c2cc(CO)ccc2c1=O.
What is the InChIKey of 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The InChIKey is LEGVJJQNBCZGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(2)11-21-12-19(16-6-4-3-5-7-16)18-10-15(13-22)8-9-17(18)20(21)23/h3-10,12,14,22H,11,13H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one has a molecular weight of 307.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 174453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).