4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one

C21H24N2O3 — CID 119098889

IUPAC4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C
InChIInChI=1S/C21H24N2O3/c1-22(2)12-18-19(25-4)10-14(11-20(18)26-5)17-13-23(3)21(24)16-9-7-6-8-15(16)17/h6-11,13H,12H2,1-5H3
InChIKeyUIULTDHSORWSLL-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.28
Rot. Bonds5

About 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one

4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one (PubChem CID 119098889) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
PubChem CID119098889
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C
InChIInChI=1S/C21H24N2O3/c1-22(2)12-18-19(25-4)10-14(11-20(18)26-5)17-13-23(3)21(24)16-9-7-6-8-15(16)17/h6-11,13H,12H2,1-5H3
InChIKeyUIULTDHSORWSLL-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

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Related Compounds

2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid
CID 66775043
N-benzhydryl-3,5-dimethoxy-4-methylbenzamide
CID 4852309
3-{[(2-Methoxy-benzyl)-methyl-amino]-methyl}-2,6,7-trimethyl-4-phenyl-2H-isoquinolin-1-one
CID 9979913
3'-Methoxy-N-(3-methoxybenzyl)-N-methylbiphenyl-4-carboxamide
CID 56933761
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774667
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774701
5-{4-[(Dimethylamino)methyl]-3,5-dimethoxyphenyl}-1,3,6-trimethyl-1,2-dihydro-pyridin-2-one
CID 119098887
2-[(3,4-Dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one
CID 127034716
8-Methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127037098
8-Methoxy-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-1-one
CID 127037099
4-[4-[(Dimethylamino)methyl]-2,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
CID 127048258
5-[4-[(Dimethylamino)methyl]-3,5-dimethoxyphenyl]-1,3-dimethylpyridin-2-one
CID 127049279

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one (CID 119098889) is 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN(C)C.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The InChIKey is UIULTDHSORWSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-22(2)12-18-19(25-4)10-14(11-20(18)26-5)17-13-23(3)21(24)16-9-7-6-8-15(16)17/h6-11,13H,12H2,1-5H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
4-[4-[(dimethylamino)methyl]-3,5-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]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 119098889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).