benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate

C22H22N2O4 — CID 51238546

IUPACbenzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-16(25)24-12-11-18-9-5-6-10-19(18)20(24)13-21(26)23-14-22(27)28-15-17-7-3-2-4-8-17/h2-12,20H,13-15H2,1H3,(H,23,26)
InChIKeyRKPOQSZCUADZKF-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.81
Rot. Bonds6

About benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate

benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate (PubChem CID 51238546) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
PubChem CID51238546
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-16(25)24-12-11-18-9-5-6-10-19(18)20(24)13-21(26)23-14-22(27)28-15-17-7-3-2-4-8-17/h2-12,20H,13-15H2,1H3,(H,23,26)
InChIKeyRKPOQSZCUADZKF-UHFFFAOYSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 124682868
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 51238465
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 51317292
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N'-[2-(4-fluorophenyl)acetyl]acetohydrazide
CID 9091953
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide
CID 60615161
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
CID 60566558
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125150637

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate (CID 51238546) is benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate?
The InChIKey is RKPOQSZCUADZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-16(25)24-12-11-18-9-5-6-10-19(18)20(24)13-21(26)23-14-22(27)28-15-17-7-3-2-4-8-17/h2-12,20H,13-15H2,1H3,(H,23,26).
What are the key properties of benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate?
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate has a molecular weight of 378.43 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 51238546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).