4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one

C21H24N2O3 — CID 127048258

IUPAC4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)c(OC)cc1CN(C)C
InChIInChI=1S/C21H24N2O3/c1-22(2)12-14-10-20(26-5)17(11-19(14)25-4)18-13-23(3)21(24)16-9-7-6-8-15(16)18/h6-11,13H,12H2,1-5H3
InChIKeyMRBGNQFNVNUZTJ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.28
Rot. Bonds5

About 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one

4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one (PubChem CID 127048258) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
PubChem CID127048258
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)c(OC)cc1CN(C)C
InChIInChI=1S/C21H24N2O3/c1-22(2)12-14-10-20(26-5)17(11-19(14)25-4)18-13-23(3)21(24)16-9-7-6-8-15(16)18/h6-11,13H,12H2,1-5H3
InChIKeyMRBGNQFNVNUZTJ-UHFFFAOYSA-N
XLogP3.28
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-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 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one (CID 127048258) is 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one is COc1cc(-c2cn(C)c(=O)c3ccccc23)c(OC)cc1CN(C)C.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The InChIKey is MRBGNQFNVNUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(2)12-14-10-20(26-5)17(11-19(14)25-4)18-13-23(3)21(24)16-9-7-6-8-15(16)18/h6-11,13H,12H2,1-5H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 127048258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).