16-[(4-ethoxyphenyl)amino]-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 193425
• Molecular Formular: C25H20N2O3
• Molecular Mass: 396.4379
• Monoisotopic Mass: 396.14739251
• SMILES: c12c(c(=O)n(c3c1c(c(=O)c1c2cccc1)ccc3)C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1c(=O)n(C)c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C25H20N2O3/c1-3-30-16-13-11-15(12-14-16)26-23-22-17-7-4-5-8-18(17)24(28)19-9-6-10-20(21(19)22)27(2)25(23)29/h4-14,26H,3H2,1-2H3
• InChIKey: YVCBVDCABQBZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(4-ethoxyphenyl)amino]-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-[(4-ethoxyphenyl)amino]-14-methyl-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164249335
• PubChem CID: 1083281

CALCULATED PROPERTIES

• Acid pKa: 13.593322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7671285
• LogD (pH = 7.4): 3.7671282
• Log P: 3.7671285
• Molar Refractivity: 127.635 cm^3
• Polarizability: 43.992332 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds