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

C18H21N5O2 — CID 94122491

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1cnnc1CNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H21N5O2/c1-3-22-12-20-21-17(22)11-19-18(25)10-16-15-7-5-4-6-14(15)8-9-23(16)13(2)24/h4-9,12,16H,3,10-11H2,1-2H3,(H,19,25)/t16-/m0/s1
InChIKeyJQNDTGVGKQJFDZ-INIZCTEOSA-N
MW339.40 g/mol
LogP1.88
Rot. Bonds5

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

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 94122491) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID94122491
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCCn1cnnc1CNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H21N5O2/c1-3-22-12-20-21-17(22)11-19-18(25)10-16-15-7-5-4-6-14(15)8-9-23(16)13(2)24/h4-9,12,16H,3,10-11H2,1-2H3,(H,19,25)/t16-/m0/s1
InChIKeyJQNDTGVGKQJFDZ-INIZCTEOSA-N
XLogP1.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
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CID 51238465
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 94822682
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
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CID 60552472
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
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2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
2-[[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125150637
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 29370303
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94480388

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide (CID 94122491) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide is CCn1cnnc1CNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is JQNDTGVGKQJFDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-22-12-20-21-17(22)11-19-18(25)10-16-15-7-5-4-6-14(15)8-9-23(16)13(2)24/h4-9,12,16H,3,10-11H2,1-2H3,(H,19,25)/t16-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 339.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 94122491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).