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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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).