6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoxaline-2,3-diol

• ChemBase ID: 225926
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)O)O)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)O)O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H15N3O3/c22-16-17(23)20-15-9-12(5-6-14(15)19-16)18(24)21-8-7-11-3-1-2-4-13(11)10-21/h1-6,9H,7-8,10H2,(H,19,22)(H,20,23)
• InChIKey: MOXFSGZGLVMLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoxaline-2,3-diol
• IUPAC Traditional name: 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)quinoxaline-2,3-diol

Database IDs

• PubChem SID: 164281836
• PubChem CID: 17583730

CALCULATED PROPERTIES

• Acid pKa: 10.900908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.943215
• LogD (pH = 7.4): 2.9430819
• Log P: 2.9432168
• Molar Refractivity: 88.8332 cm^3
• Polarizability: 34.487705 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds