2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide

C16H20N2O3 — CID 78854714

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCO
InChIInChI=1S/C16H20N2O3/c1-12(20)18-9-7-13-5-2-3-6-14(13)15(18)11-16(21)17-8-4-10-19/h2-3,5-7,9,15,19H,4,8,10-11H2,1H3,(H,17,21)
InChIKeyLGROSIGTTLYRMQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.45
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide (PubChem CID 78854714) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
PubChem CID78854714
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCO
InChIInChI=1S/C16H20N2O3/c1-12(20)18-9-7-13-5-2-3-6-14(13)15(18)11-16(21)17-8-4-10-19/h2-3,5-7,9,15,19H,4,8,10-11H2,1H3,(H,17,21)
InChIKeyLGROSIGTTLYRMQ-UHFFFAOYSA-N
XLogP1.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
5-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]pentanoic acid
CID 119234430
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(N-methylanilino)butyl]acetamide
CID 60566558
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8529460
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide
CID 8963976
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 29261700
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 111115927
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 51317292
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide (CID 78854714) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCCCO.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide?
The InChIKey is LGROSIGTTLYRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(20)18-9-7-13-5-2-3-6-14(13)15(18)11-16(21)17-8-4-10-19/h2-3,5-7,9,15,19H,4,8,10-11H2,1H3,(H,17,21).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide has a molecular weight of 288.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 78854714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).