14-cyclooctyl-5-hydroxy-10-(quinolin-6-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: 226531
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cc3c(nccc3)cc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc3c(c1)cccn3)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C29H26N4O3/c34-20-11-12-21-23(16-20)36-27-24(18-10-13-22-17(15-18)7-6-14-30-22)25-28(31-26(21)27)33(32-29(25)35)19-8-4-2-1-3-5-9-19/h6-7,10-16,19,34H,1-5,8-9H2,(H,32,35)
• InChIKey: VVUINKRPYXKQNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-(quinolin-6-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-hydroxy-10-(quinolin-6-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: 164282441
• PubChem CID: 71753695

CALCULATED PROPERTIES

• Acid pKa: 9.009416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.1015663
• LogD (pH = 7.4): 6.1192746
• Log P: 6.130119
• Molar Refractivity: 146.7723 cm^3
• Polarizability: 56.847744 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds