10-(2,5-dimethoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 190655
• Molecular Formular: C27H23N3O4
• Molecular Mass: 453.48922
• Monoisotopic Mass: 453.16885623
• SMILES: N1(C(=O)N2C(c3c(CC2C1=O)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)N(C(=O)C2Cc2c1[nH]c1c2cccc1)c1ccccc1)OC
• InChI: InChI=1S/C27H23N3O4/c1-33-17-12-13-23(34-2)20(14-17)25-24-19(18-10-6-7-11-21(18)28-24)15-22-26(31)29(27(32)30(22)25)16-8-4-3-5-9-16/h3-14,22,25,28H,15H2,1-2H3
• InChIKey: QKEVZMISDNDBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(2,5-dimethoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: 10-(2,5-dimethoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164246565
• PubChem CID: 3716992

CALCULATED PROPERTIES

• Acid pKa: 12.926594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1190686
• LogD (pH = 7.4): 4.1190677
• Log P: 4.1190686
• Molar Refractivity: 126.4578 cm^3
• Polarizability: 49.891747 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds