5-hydroxy-10-[3-methoxy-4-(propan-2-yloxy)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: 226513
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(OC(C)C)cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C25H25N3O5/c1-12(2)28-24-21(25(30)27-28)20(14-6-9-17(32-13(3)4)19(10-14)31-5)23-22(26-24)16-8-7-15(29)11-18(16)33-23/h6-13,29H,1-5H3,(H,27,30)
• InChIKey: ZDVYVTOUJMWKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-10-[3-methoxy-4-(propan-2-yloxy)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-hydroxy-10-(4-isopropoxy-3-methoxyphenyl)-14-isopropyl-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: 164282423
• PubChem CID: 71753678

CALCULATED PROPERTIES

• Acid pKa: 9.009398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5149374
• LogD (pH = 7.4): 4.5050006
• Log P: 4.5154796
• Molar Refractivity: 133.896 cm^3
• Polarizability: 50.38246 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds