N-{4-[8-(3-methylbutyl)-1,9-dioxo-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridin-2-yl]phenyl}acetamide

• ChemBase ID: 223289
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(=O)c2c(nc3c(c(=O)n(cc3)CCC(C)C)c2)ccn1c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(CCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C24H24N4O3/c1-15(2)8-11-27-12-9-21-19(23(27)30)14-20-22(26-21)10-13-28(24(20)31)18-6-4-17(5-7-18)25-16(3)29/h4-7,9-10,12-15H,8,11H2,1-3H3,(H,25,29)
• InChIKey: NCNBFYAGPJUGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[8-(3-methylbutyl)-1,9-dioxo-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridin-2-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[8-(3-methylbutyl)-1,9-dioxopyrido[4,3-b]1,6-naphthyridin-2-yl]phenyl}acetamide

Database IDs

• PubChem SID: 164279199
• PubChem CID: 43865188

CALCULATED PROPERTIES

• Acid pKa: 14.379525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8787386
• LogD (pH = 7.4): 2.8788016
• Log P: 2.8788025
• Molar Refractivity: 120.6187 cm^3
• Polarizability: 44.536552 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds