2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide

C18H24N2O2 — CID 134044607

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H24N2O2/c1-4-15(5-2)19-18(22)12-17-16-9-7-6-8-14(16)10-11-20(17)13(3)21/h6-11,15,17H,4-5,12H2,1-3H3,(H,19,22)
InChIKeyCCYBIGYGPZKZOZ-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.26
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide (PubChem CID 134044607) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
PubChem CID134044607
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CC1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H24N2O2/c1-4-15(5-2)19-18(22)12-17-16-9-7-6-8-14(16)10-11-20(17)13(3)21/h6-11,15,17H,4-5,12H2,1-3H3,(H,19,22)
InChIKeyCCYBIGYGPZKZOZ-UHFFFAOYSA-N
XLogP3.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[1-(4-chlorophenyl)propyl]acetamide
CID 51317725
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-aminohexan-2-yl)acetamide
CID 119261365
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-aminohexan-2-yl)acetamide;hydrochloride
CID 119261364
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 111115927
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 124682868
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
N'-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-chlorobenzohydrazide
CID 51229364
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-acetylpiperidin-4-yl)acetamide
CID 45352268
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide (CID 134044607) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CC1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide?
The InChIKey is CCYBIGYGPZKZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-4-15(5-2)19-18(22)12-17-16-9-7-6-8-14(16)10-11-20(17)13(3)21/h6-11,15,17H,4-5,12H2,1-3H3,(H,19,22).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide has a molecular weight of 300.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide is sourced from PubChem (CID 134044607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).