2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide

C22H23BrN2O3 — CID 43015825

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C22H23BrN2O3/c1-15(26)25-11-10-16-6-4-5-7-19(16)20(25)13-22(27)24(2)14-17-12-18(23)8-9-21(17)28-3/h4-12,20H,13-14H2,1-3H3
InChIKeyIHNCSQKMBNPFAJ-UHFFFAOYSA-N
MW443.34 g/mol
LogP4.38
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide (PubChem CID 43015825) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
PubChem CID43015825
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C22H23BrN2O3/c1-15(26)25-11-10-16-6-4-5-7-19(16)20(25)13-22(27)24(2)14-17-12-18(23)8-9-21(17)28-3/h4-12,20H,13-14H2,1-3H3
InChIKeyIHNCSQKMBNPFAJ-UHFFFAOYSA-N
XLogP4.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 51870085
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 110886135
2-(2-acetyl-1H-isoquinolin-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]acetamide
CID 166197427
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 51924901
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylacetamide
CID 134053909
methyl 3-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-3-(3-bromophenyl)propanoate
CID 60568736
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699
2-(2-acetyl-1H-isoquinolin-1-yl)-N-ethyl-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]acetamide
CID 43022191
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide (CID 43015825) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide is COc1ccc(Br)cc1CN(C)C(=O)CC1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide?
The InChIKey is IHNCSQKMBNPFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-15(26)25-11-10-16-6-4-5-7-19(16)20(25)13-22(27)24(2)14-17-12-18(23)8-9-21(17)28-3/h4-12,20H,13-14H2,1-3H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide has a molecular weight of 443.34 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 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-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 43015825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).