2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C23H24N2O5 — CID 23640021

IUPAC2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCCCOc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C23H24N2O5/c1-2-3-11-28-19-6-4-5-18-17(19)9-10-25(23(18)27)15-22(26)24-16-7-8-20-21(14-16)30-13-12-29-20/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,26)
InChIKeyTWUUAAGXROMAKI-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.59
Rot. Bonds7

About 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 23640021) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID23640021
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCCCOc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C23H24N2O5/c1-2-3-11-28-19-6-4-5-18-17(19)9-10-25(23(18)27)15-22(26)24-16-7-8-20-21(14-16)30-13-12-29-20/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,26)
InChIKeyTWUUAAGXROMAKI-UHFFFAOYSA-N
XLogP3.59
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 23640021) is 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCCCOc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is TWUUAAGXROMAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-3-11-28-19-6-4-5-18-17(19)9-10-25(23(18)27)15-22(26)24-16-7-8-20-21(14-16)30-13-12-29-20/h4-10,14H,2-3,11-13,15H2,1H3,(H,24,26).
What are the key properties of 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 408.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxy-1-oxoisoquinolin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 23640021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).