14-cyclohexyl-5,6-dihydroxy-10-(4-methoxyphenyl)-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: 227461
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2ccc(cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C25H23N3O5/c1-32-15-9-7-13(8-10-15)18-19-24(28(27-25(19)31)14-5-3-2-4-6-14)26-20-16-11-12-17(29)21(30)22(16)33-23(18)20/h7-12,14,29-30H,2-6H2,1H3,(H,27,31)
• InChIKey: HKBMUQFABHUAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5,6-dihydroxy-10-(4-methoxyphenyl)-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-5,6-dihydroxy-10-(4-methoxyphenyl)-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: 164283371
• PubChem CID: 71754592

CALCULATED PROPERTIES

• Acid pKa: 7.1215954
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.610716
• LogD (pH = 7.4): 4.167352
• Log P: 4.6220903
• Molar Refractivity: 132.0931 cm^3
• Polarizability: 49.578808 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds