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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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).