4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one

C25H28N4O3 — CID 134258755

IUPAC4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(Cn4cccn4)cc23)cc(OC)c1CN(C)C
InChIInChI=1S/C25H28N4O3/c1-27(2)15-22-23(31-4)12-18(13-24(22)32-5)21-16-28(3)25(30)19-8-7-17(11-20(19)21)14-29-10-6-9-26-29/h6-13,16H,14-15H2,1-5H3
InChIKeyCRZQYWUJIPLZKL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.53
Rot. Bonds7

About 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one

4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one (PubChem CID 134258755) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one
PubChem CID134258755
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one
SMILESCOc1cc(-c2cn(C)c(=O)c3ccc(Cn4cccn4)cc23)cc(OC)c1CN(C)C
InChIInChI=1S/C25H28N4O3/c1-27(2)15-22-23(31-4)12-18(13-24(22)32-5)21-16-28(3)25(30)19-8-7-17(11-20(19)21)14-29-10-6-9-26-29/h6-13,16H,14-15H2,1-5H3
InChIKeyCRZQYWUJIPLZKL-UHFFFAOYSA-N
XLogP3.53
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one;ethane
CID 176971634
6-amino-4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154670272
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-1-oxoisoquinoline-7-carboxylic acid
CID 139370779
7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2,5-dimethylthieno[3,2-c]pyridin-4-one
CID 156817535
7-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 156817543
4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 170020193
4-(3,5-dimethoxy-4-propylphenyl)-2-methyl-2,7-naphthyridin-1-one
CID 160742919
4-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)-methylamino]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672366
ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
CID 145148191
4-[4-[[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl-methylamino]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672337
1-[(4-chloro-3-methoxyphenyl)methyl]pyrazole
CID 167799715
methyl 3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]bicyclo[1.1.0]butane-1-carboxylate
CID 154672012

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one?
The IUPAC name of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one (CID 134258755) is 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one is COc1cc(-c2cn(C)c(=O)c3ccc(Cn4cccn4)cc23)cc(OC)c1CN(C)C.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one?
The InChIKey is CRZQYWUJIPLZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-27(2)15-22-23(31-4)12-18(13-24(22)32-5)21-16-28(3)25(30)19-8-7-17(11-20(19)21)14-29-10-6-9-26-29/h6-13,16H,14-15H2,1-5H3.
What are the key properties of 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one?
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one has a molecular weight of 432.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-6-(pyrazol-1-ylmethyl)isoquinolin-1-one is sourced from PubChem (CID 134258755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).