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

• ChemBase ID: 223826
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c1(=O)c2c(nc3c(c(=O)n(cc3)CCO)c2)ccn1c1cc(OC)ccc1
• Canonical SMILES: OCCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H17N3O4/c1-27-14-4-2-3-13(11-14)23-8-6-18-16(20(23)26)12-15-17(21-18)5-7-22(9-10-24)19(15)25/h2-8,11-12,24H,9-10H2,1H3
• InChIKey: ZRLDSQFPTUULNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279736
• PubChem CID: 43864975

CALCULATED PROPERTIES

• Acid pKa: 15.560256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1823369
• LogD (pH = 7.4): 1.1823999
• Log P: 1.1824007
• Molar Refractivity: 100.089 cm^3
• Polarizability: 37.290833 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds