2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C22H24N2O4 — CID 17476047

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1OC
InChIInChI=1S/C22H24N2O4/c1-15(25)24-11-10-17-6-4-5-7-18(17)19(24)13-22(26)23-14-16-8-9-20(27-2)21(12-16)28-3/h4-12,19H,13-14H2,1-3H3,(H,23,26)
InChIKeyYMGRMOTUVQUJQM-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.28
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 17476047) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID17476047
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1OC
InChIInChI=1S/C22H24N2O4/c1-15(25)24-11-10-17-6-4-5-7-18(17)19(24)13-22(26)23-14-16-8-9-20(27-2)21(12-16)28-3/h4-12,19H,13-14H2,1-3H3,(H,23,26)
InChIKeyYMGRMOTUVQUJQM-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
CID 9091953
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
CID 43052968
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
CID 51546082
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 29261700
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 17476047) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1OC.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is YMGRMOTUVQUJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(25)24-11-10-17-6-4-5-7-18(17)19(24)13-22(26)23-14-16-8-9-20(27-2)21(12-16)28-3/h4-12,19H,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 380.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 17476047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).