5,6-dihydroxy-14-(propan-2-yl)-10-(quinolin-8-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 227696
• Molecular Formular: C24H18N4O4
• Molecular Mass: 426.42412
• Monoisotopic Mass: 426.13280508
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c3ncccc3ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1cccc3c1nccc3)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C24H18N4O4/c1-11(2)28-23-17(24(31)27-28)16(13-7-3-5-12-6-4-10-25-18(12)13)22-19(26-23)14-8-9-15(29)20(30)21(14)32-22/h3-11,29-30H,1-2H3,(H,27,31)
• InChIKey: LXMGNIQHLQXEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-14-(propan-2-yl)-10-(quinolin-8-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 5,6-dihydroxy-14-isopropyl-10-(quinolin-8-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283606
• PubChem CID: 71754819

CALCULATED PROPERTIES

• Acid pKa: 7.120261
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.8926115
• LogD (pH = 7.4): 3.4557328
• Log P: 3.9115286
• Molar Refractivity: 127.7044 cm^3
• Polarizability: 48.929188 Å^3
• Polar Surface Area: 111.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds