14-cyclooctyl-5-hydroxy-10-(2-methylpropyl)-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: 226617
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c12c(c(=O)[nH]n1C1CCCCCCC1)c(c1c(n2)c2c(o1)cc(cc2)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3)O)C
• InChI: InChI=1S/C24H29N3O3/c1-14(2)12-18-20-23(25-21-17-11-10-16(28)13-19(17)30-22(18)21)27(26-24(20)29)15-8-6-4-3-5-7-9-15/h10-11,13-15,28H,3-9,12H2,1-2H3,(H,26,29)
• InChIKey: ZLDLOHKNMKMJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclooctyl-5-hydroxy-10-(2-methylpropyl)-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-(2-methylpropyl)-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: 164282527
• PubChem CID: 71753775

CALCULATED PROPERTIES

• Acid pKa: 8.767354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.0139728
• LogD (pH = 7.4): 5.997422
• Log P: 6.0148168
• Molar Refractivity: 126.5066 cm^3
• Polarizability: 46.474922 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