2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

C23H23N5O2 — CID 166216312

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C23H23N5O2/c1-16(29)28-14-12-17-7-5-6-10-19(17)20(28)15-22(30)24-13-11-21-25-23(27-26-21)18-8-3-2-4-9-18/h2-10,12,14,20H,11,13,15H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyIHFNEZCKPMKZPO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.09
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 166216312) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID166216312
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C23H23N5O2/c1-16(29)28-14-12-17-7-5-6-10-19(17)20(28)15-22(30)24-13-11-21-25-23(27-26-21)18-8-3-2-4-9-18/h2-10,12,14,20H,11,13,15H2,1H3,(H,24,30)(H,25,26,27)
InChIKeyIHFNEZCKPMKZPO-UHFFFAOYSA-N
XLogP3.09
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 166216312) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is IHFNEZCKPMKZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16(29)28-14-12-17-7-5-6-10-19(17)20(28)15-22(30)24-13-11-21-25-23(27-26-21)18-8-3-2-4-9-18/h2-10,12,14,20H,11,13,15H2,1H3,(H,24,30)(H,25,26,27).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 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-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 166216312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).