2-[2-(3,4-dimethoxyphenyl)ethyl]-8-phenyl-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione

• ChemBase ID: 222928
• Molecular Formular: C27H23N3O4
• Molecular Mass: 453.48922
• Monoisotopic Mass: 453.16885623
• SMILES: c1(=O)c2c(nc3c(c(=O)n(cc3)CCc3cc(c(cc3)OC)OC)c2)ccn1c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)c1ccccc1
• InChI: InChI=1S/C27H23N3O4/c1-33-24-9-8-18(16-25(24)34-2)10-13-29-14-11-22-20(26(29)31)17-21-23(28-22)12-15-30(27(21)32)19-6-4-3-5-7-19/h3-9,11-12,14-17H,10,13H2,1-2H3
• InChIKey: PPZXBFMRNLMOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-8-phenyl-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione
• IUPAC Traditional name: 2-[2-(3,4-dimethoxyphenyl)ethyl]-8-phenylpyrido[4,3-b]1,6-naphthyridine-1,9-dione

Database IDs

• PubChem SID: 164278838
• PubChem CID: 43865085

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.727902
• LogD (pH = 7.4): 3.7279649
• Log P: 3.7279658
• Molar Refractivity: 129.6275 cm^3
• Polarizability: 48.759766 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds