14-cycloheptyl-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: 227737
• Molecular Formular: C24H22N4O5
• Molecular Mass: 446.45528
• Monoisotopic Mass: 446.15901982
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2c2c(=O)[nH]ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccc[nH]c1=O)c(=O)[nH]n2C1CCCCCC1
• InChI: InChI=1S/C24H22N4O5/c29-15-10-9-14-18-21(33-20(14)19(15)30)16(13-8-5-11-25-23(13)31)17-22(26-18)28(27-24(17)32)12-6-3-1-2-4-7-12/h5,8-12,29-30H,1-4,6-7H2,(H,25,31)(H,27,32)
• InChIKey: YEKMRTPJCWOGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-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-cycloheptyl-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: 164283647
• PubChem CID: 71754856

CALCULATED PROPERTIES

• Acid pKa: 7.11802
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.2784853
• LogD (pH = 7.4): 2.8318036
• Log P: 3.2888086
• Molar Refractivity: 131.5341 cm^3
• Polarizability: 47.228195 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