14-cyclopentyl-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: 228215
• Molecular Formular: C22H18N4O5
• Molecular Mass: 418.40212
• Monoisotopic Mass: 418.1277197
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2c2c(=O)[nH]ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1c(O)ccc2c1oc1c2nc2c(c1c1ccc[nH]c1=O)c(=O)[nH]n2C1CCCC1
• InChI: InChI=1S/C22H18N4O5/c27-13-8-7-12-16-19(31-18(12)17(13)28)14(11-6-3-9-23-21(11)29)15-20(24-16)26(25-22(15)30)10-4-1-2-5-10/h3,6-10,27-28H,1-2,4-5H2,(H,23,29)(H,25,30)
• InChIKey: XZMHJIZJEQHMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclopentyl-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-cyclopentyl-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: 164284125
• PubChem CID: 71755330

CALCULATED PROPERTIES

• Acid pKa: 7.11802
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.3893478
• LogD (pH = 7.4): 1.9426663
• Log P: 2.3996713
• Molar Refractivity: 122.3321 cm^3
• Polarizability: 43.550877 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