4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide

C21H21N3O3 — CID 17478920

IUPAC4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(25)24-12-11-15-5-3-4-6-18(15)19(24)13-20(26)23-17-9-7-16(8-10-17)21(27)22-2/h3-12,19H,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyOXHRLZMHPQTTSE-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.95
Rot. Bonds4

About 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide

4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide (PubChem CID 17478920) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
PubChem CID17478920
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(25)24-12-11-15-5-3-4-6-18(15)19(24)13-20(26)23-17-9-7-16(8-10-17)21(27)22-2/h3-12,19H,13H2,1-2H3,(H,22,27)(H,23,26)
InChIKeyOXHRLZMHPQTTSE-UHFFFAOYSA-N
XLogP2.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide?
The IUPAC name of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide (CID 17478920) is 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide?
The canonical SMILES for 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1.
What is the InChIKey of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide?
The InChIKey is OXHRLZMHPQTTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(25)24-12-11-15-5-3-4-6-18(15)19(24)13-20(26)23-17-9-7-16(8-10-17)21(27)22-2/h3-12,19H,13H2,1-2H3,(H,22,27)(H,23,26).
What are the key properties of 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide?
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide has a molecular weight of 363.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 17478920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).