14-cyclohexyl-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: 227827
• Molecular Formular: C23H20N4O5
• Molecular Mass: 432.4287
• Monoisotopic Mass: 432.14336976
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2c(=O)[nH]ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccc[nH]c1=O)c(=O)[nH]n2C1CCCCC1
• InChI: InChI=1S/C23H20N4O5/c28-14-9-8-13-17-20(32-19(13)18(14)29)15(12-7-4-10-24-22(12)30)16-21(25-17)27(26-23(16)31)11-5-2-1-3-6-11/h4,7-11,28-29H,1-3,5-6H2,(H,24,30)(H,26,31)
• InChIKey: VFGNWAXOQHIRNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-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-cyclohexyl-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: 164283737
• PubChem CID: 71754945

CALCULATED PROPERTIES

• Acid pKa: 7.11802
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.8339164
• LogD (pH = 7.4): 2.387235
• Log P: 2.84424
• Molar Refractivity: 126.9331 cm^3
• Polarizability: 45.38924 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