2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide

C19H24N2O3 — CID 94632794

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C19H24N2O3/c1-14(22)21-9-8-16-6-2-3-7-17(16)18(21)11-19(23)20-12-15-5-4-10-24-13-15/h2-3,6-9,15,18H,4-5,10-13H2,1H3,(H,20,23)/t15-,18-/m0/s1
InChIKeyLUFOQWPIQXVEMT-YJBOKZPZSA-N
MW328.41 g/mol
LogP2.49
Rot. Bonds4

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide (PubChem CID 94632794) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide
PubChem CID94632794
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@@H]1CCCOC1
InChIInChI=1S/C19H24N2O3/c1-14(22)21-9-8-16-6-2-3-7-17(16)18(21)11-19(23)20-12-15-5-4-10-24-13-15/h2-3,6-9,15,18H,4-5,10-13H2,1H3,(H,20,23)/t15-,18-/m0/s1
InChIKeyLUFOQWPIQXVEMT-YJBOKZPZSA-N
XLogP2.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94480388
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 51238652
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 18117485
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 9091672
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 51238522
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 42924303
2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclohexyl-N-methylacetamide
CID 51229164
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide (CID 94632794) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NC[C@@H]1CCCOC1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide?
The InChIKey is LUFOQWPIQXVEMT-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-14(22)21-9-8-16-6-2-3-7-17(16)18(21)11-19(23)20-12-15-5-4-10-24-13-15/h2-3,6-9,15,18H,4-5,10-13H2,1H3,(H,20,23)/t15-,18-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide has a molecular weight of 328.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(3S)-oxan-3-yl]methyl]acetamide is sourced from PubChem (CID 94632794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).