2-(4-ethoxyphenyl)-17-hydroxy-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11(16),12,14-hexaene-4,6-dione

• ChemBase ID: 187462
• Molecular Formular: C24H21N3O4
• Molecular Mass: 415.44124
• Monoisotopic Mass: 415.15320617
• SMILES: c12c(c(=O)n(c(=O)n1C)C)C(C1=C(c3c(C1=N2)cccc3)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1C2=C(O)c3c(C2=Nc2c1c(=O)n(C)c(=O)n2C)cccc3
• InChI: InChI=1S/C24H21N3O4/c1-4-31-14-11-9-13(10-12-14)17-18-20(15-7-5-6-8-16(15)21(18)28)25-22-19(17)23(29)27(3)24(30)26(22)2/h5-12,17,28H,4H2,1-3H3
• InChIKey: QPCMKGGXRUVGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-17-hydroxy-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaene-4,6-dione
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-17-hydroxy-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(17),3(8),9,11(16),12,14-hexaene-4,6-dione

Database IDs

• PubChem SID: 164243372
• PubChem CID: 3786112

CALCULATED PROPERTIES

• Acid pKa: 8.096523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.603286
• LogD (pH = 7.4): 2.5390465
• Log P: 2.618957
• Molar Refractivity: 126.6114 cm^3
• Polarizability: 43.847702 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds