5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one

C24H28N2O4 — CID 161323277

IUPAC5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one
SMILESCOc1ccc(CC(=O)Cc2cccc3c(=O)n(CCN(C)C)ccc23)c(OC)c1
InChIInChI=1S/C24H28N2O4/c1-25(2)12-13-26-11-10-21-17(6-5-7-22(21)24(26)28)14-19(27)15-18-8-9-20(29-3)16-23(18)30-4/h5-11,16H,12-15H2,1-4H3
InChIKeyVKKWPWLUYOLIQU-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.93
Rot. Bonds9

About 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one

5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one (PubChem CID 161323277) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one
PubChem CID161323277
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one
SMILESCOc1ccc(CC(=O)Cc2cccc3c(=O)n(CCN(C)C)ccc23)c(OC)c1
InChIInChI=1S/C24H28N2O4/c1-25(2)12-13-26-11-10-21-17(6-5-7-22(21)24(26)28)14-19(27)15-18-8-9-20(29-3)16-23(18)30-4/h5-11,16H,12-15H2,1-4H3
InChIKeyVKKWPWLUYOLIQU-UHFFFAOYSA-N
XLogP2.93
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579731
N-(2,4-dimethoxyphenyl)-2-(5-methoxy-1-oxoisoquinolin-2-yl)acetamide
CID 2149356
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 51143628
2-(4-methoxyindol-1-yl)-N,N-dimethylethanamine
CID 83173897
2-(2-hydroxyethyl)-5,7-dimethoxyisoquinolin-1-one
CID 12751556
N-[2-(2,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 115191281
2-(2,4-dimethoxyphenyl)-N-naphthalen-1-ylacetamide
CID 16913160
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(dimethylamino)propyl]urea
CID 58817803
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
2-(2,5-dimethoxyphenyl)-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59515750
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one (CID 161323277) is 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one is COc1ccc(CC(=O)Cc2cccc3c(=O)n(CCN(C)C)ccc23)c(OC)c1.
What is the InChIKey of 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one?
The InChIKey is VKKWPWLUYOLIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-25(2)12-13-26-11-10-21-17(6-5-7-22(21)24(26)28)14-19(27)15-18-8-9-20(29-3)16-23(18)30-4/h5-11,16H,12-15H2,1-4H3.
What are the key properties of 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one?
5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one has a molecular weight of 408.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dimethoxyphenyl)-2-oxopropyl]-2-[2-(dimethylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 161323277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).