14-cyclohexyl-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: 226889
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c12c(c(=O)[nH]n1C1CCCCC1)c(c1c(n2)c2c(o1)cc(cc2)O)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3)O)C
• InChI: InChI=1S/C22H25N3O3/c1-12(2)10-16-18-21(25(24-22(18)27)13-6-4-3-5-7-13)23-19-15-9-8-14(26)11-17(15)28-20(16)19/h8-9,11-13,26H,3-7,10H2,1-2H3,(H,24,27)
• InChIKey: KWCXAIXYNOBJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-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-cyclohexyl-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: 164282799
• PubChem CID: 71754036

CALCULATED PROPERTIES

• Acid pKa: 8.725749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.124814
• LogD (pH = 7.4): 5.1066804
• Log P: 5.1256795
• Molar Refractivity: 117.3046 cm^3
• Polarizability: 42.786926 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