10-(3,4-dimethoxyphenyl)-5-hydroxy-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: 226537
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(cc2)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C23H21N3O5/c1-11(2)26-22-19(23(28)25-26)18(12-5-8-15(29-3)17(9-12)30-4)21-20(24-22)14-7-6-13(27)10-16(14)31-21/h5-11,27H,1-4H3,(H,25,28)
• InChIKey: ZUAGIEBYCOFWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(3,4-dimethoxyphenyl)-5-hydroxy-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: 10-(3,4-dimethoxyphenyl)-5-hydroxy-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: 164282447
• PubChem CID: 71753701

CALCULATED PROPERTIES

• Acid pKa: 9.009398
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7415524
• LogD (pH = 7.4): 3.7316177
• Log P: 3.7420967
• Molar Refractivity: 124.7286 cm^3
• Polarizability: 46.69448 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds