5,6-dihydroxy-10-[4-(2-methylpropoxy)phenyl]-14-(propan-2-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: 228090
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2ccc(OCC(C)C)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: CC(COc1ccc(cc1)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O)C
• InChI: InChI=1S/C25H25N3O5/c1-12(2)11-32-15-7-5-14(6-8-15)18-19-24(28(13(3)4)27-25(19)31)26-20-16-9-10-17(29)21(30)22(16)33-23(18)20/h5-10,12-13,29-30H,11H2,1-4H3,(H,27,31)
• InChIKey: AUJSABFCIJABMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-10-[4-(2-methylpropoxy)phenyl]-14-(propan-2-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: 5,6-dihydroxy-14-isopropyl-10-[4-(2-methylpropoxy)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

Database IDs

• PubChem SID: 164284000
• PubChem CID: 71755207

CALCULATED PROPERTIES

• Acid pKa: 7.12159
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.829122
• LogD (pH = 7.4): 4.385764
• Log P: 4.840506
• Molar Refractivity: 133.9905 cm^3
• Polarizability: 50.311665 Å^3
• Polar Surface Area: 108.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds