6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide

C25H24N2O4 — CID 2834394

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide
SMILESCOc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C25H24N2O4/c1-31-21-14-5-4-13-20(21)26-22(28)15-3-2-6-16-27-24(29)18-11-7-9-17-10-8-12-19(23(17)18)25(27)30/h4-5,7-14H,2-3,6,15-16H2,1H3,(H,26,28)
InChIKeyXQHGQXOWPGCIHJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.64
Rot. Bonds8

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide (PubChem CID 2834394) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide
PubChem CID2834394
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide
SMILESCOc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C25H24N2O4/c1-31-21-14-5-4-13-20(21)26-22(28)15-3-2-6-16-27-24(29)18-11-7-9-17-10-8-12-19(23(17)18)25(27)30/h4-5,7-14H,2-3,6,15-16H2,1H3,(H,26,28)
InChIKeyXQHGQXOWPGCIHJ-UHFFFAOYSA-N
XLogP4.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide (CID 2834394) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide is COc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide?
The InChIKey is XQHGQXOWPGCIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-31-21-14-5-4-13-20(21)26-22(28)15-3-2-6-16-27-24(29)18-11-7-9-17-10-8-12-19(23(17)18)25(27)30/h4-5,7-14H,2-3,6,15-16H2,1H3,(H,26,28).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide has a molecular weight of 416.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-methoxyphenyl)hexanamide is sourced from PubChem (CID 2834394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).