14-cyclooctyl-5,6-dihydroxy-10-(2-oxo-1,2-dihydropyridin-3-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: 227684
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2c(=O)[nH]ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccc[nH]c1=O)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C25H24N4O5/c30-16-11-10-15-19-22(34-21(15)20(16)31)17(14-9-6-12-26-24(14)32)18-23(27-19)29(28-25(18)33)13-7-4-2-1-3-5-8-13/h6,9-13,30-31H,1-5,7-8H2,(H,26,32)(H,28,33)
• InChIKey: YKGUWSRBTBTVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5,6-dihydroxy-10-(2-oxo-1,2-dihydropyridin-3-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: 14-cyclooctyl-5,6-dihydroxy-10-(2-oxo-1H-pyridin-3-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: 164283594
• PubChem CID: 71754807

CALCULATED PROPERTIES

• Acid pKa: 7.11802
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.723054
• LogD (pH = 7.4): 3.2763722
• Log P: 3.7333775
• Molar Refractivity: 136.1351 cm^3
• Polarizability: 49.067684 Å^3
• Polar Surface Area: 127.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds