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

• ChemBase ID: 223678
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(=O)n(ccc1nc1c(c(=O)n(cc1)CCC(C)C)c2)CCO
• Canonical SMILES: OCCn1ccc2c(c1=O)cc1c(n2)ccn(c1=O)CCC(C)C
• InChI: InChI=1S/C18H21N3O3/c1-12(2)3-6-20-7-4-15-13(17(20)23)11-14-16(19-15)5-8-21(9-10-22)18(14)24/h4-5,7-8,11-12,22H,3,6,9-10H2,1-2H3
• InChIKey: RBPZZPLPUIVTMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279588
• PubChem CID: 43864969

CALCULATED PROPERTIES

• Acid pKa: 15.560256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2929468
• LogD (pH = 7.4): 1.2930306
• Log P: 1.2930317
• Molar Refractivity: 92.2704 cm^3
• Polarizability: 34.203526 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds