2-(2-hydroxyethyl)-8-(2-methoxyethyl)-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione

• ChemBase ID: 223215
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(=O)n(ccc1nc1c(c(=O)n(cc1)CCO)c2)CCOC
• Canonical SMILES: COCCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)CCO
• InChI: InChI=1S/C16H17N3O4/c1-23-9-7-19-5-3-14-12(16(19)22)10-11-13(17-14)2-4-18(6-8-20)15(11)21/h2-5,10,20H,6-9H2,1H3
• InChIKey: BHKSAKXSYIXOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-(2-methoxyethyl)-1H,2H,8H,9H-pyrido[4,3-b]1,6-naphthyridine-1,9-dione
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-(2-methoxyethyl)pyrido[4,3-b]1,6-naphthyridine-1,9-dione

Database IDs

• PubChem SID: 164279125
• PubChem CID: 43864980

CALCULATED PROPERTIES

• Acid pKa: 15.560256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36494657
• LogD (pH = 7.4): -0.36486304
• Log P: -0.36486197
• Molar Refractivity: 84.8917 cm^3
• Polarizability: 31.261356 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds