2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide

C23H24BrN3O3 — CID 43013661

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C23H24BrN3O3/c1-15-12-18(24)8-9-20(15)25-22(29)14-26(3)23(30)13-21-19-7-5-4-6-17(19)10-11-27(21)16(2)28/h4-12,21H,13-14H2,1-3H3,(H,25,29)
InChIKeyFVYIXNSPGWLOEK-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.12
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide (PubChem CID 43013661) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide
PubChem CID43013661
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C23H24BrN3O3/c1-15-12-18(24)8-9-20(15)25-22(29)14-26(3)23(30)13-21-19-7-5-4-6-17(19)10-11-27(21)16(2)28/h4-12,21H,13-14H2,1-3H3,(H,25,29)
InChIKeyFVYIXNSPGWLOEK-UHFFFAOYSA-N
XLogP4.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide with MolForge

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Related Compounds

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 110886135
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 51870085
4-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 8967908
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-N-methylpropanamide
CID 36913449
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(S)-(4-bromophenyl)-phenylmethyl]acetamide
CID 52909428
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
CID 34575285

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide (CID 43013661) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide?
The InChIKey is FVYIXNSPGWLOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-15-12-18(24)8-9-20(15)25-22(29)14-26(3)23(30)13-21-19-7-5-4-6-17(19)10-11-27(21)16(2)28/h4-12,21H,13-14H2,1-3H3,(H,25,29).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide has a molecular weight of 470.37 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 43013661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).