14-cyclooctyl-5-hydroxy-10-[4-(propan-2-yl)phenyl]-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: 226456
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2ccc(cc2)C(C)C)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccc(cc1)C(C)C)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C29H31N3O3/c1-17(2)18-10-12-19(13-11-18)24-25-28(30-26-22-15-14-21(33)16-23(22)35-27(24)26)32(31-29(25)34)20-8-6-4-3-5-7-9-20/h10-17,20,33H,3-9H2,1-2H3,(H,31,34)
• InChIKey: GWVSQTZBMCFBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164282366
• PubChem CID: 71753621

CALCULATED PROPERTIES

• Acid pKa: 9.009409
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.216902
• LogD (pH = 7.4): 7.206994
• Log P: 7.2174735
• Molar Refractivity: 147.0418 cm^3
• Polarizability: 55.649036 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds