16-[(3,5-dimethylphenyl)amino]-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: 188960
• Molecular Formular: C24H18N2O2
• Molecular Mass: 366.41192
• Monoisotopic Mass: 366.13682783
• SMILES: c12c(c(=O)[nH]c3c1c(c(=O)c1c2cccc1)ccc3)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)Nc1c(=O)[nH]c2c3c1c1ccccc1c(=O)c3ccc2
• InChI: InChI=1S/C24H18N2O2/c1-13-10-14(2)12-15(11-13)25-22-21-16-6-3-4-7-17(16)23(27)18-8-5-9-19(20(18)21)26-24(22)28/h3-12,25H,1-2H3,(H,26,28)
• InChIKey: RIWSQWWHFOABAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(3,5-dimethylphenyl)amino]-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-[(3,5-dimethylphenyl)amino]-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: 164244870
• PubChem CID: 1415795

CALCULATED PROPERTIES

• Acid pKa: 12.398959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.730768
• LogD (pH = 7.4): 4.7307644
• Log P: 4.7307687
• Molar Refractivity: 123.3897 cm^3
• Polarizability: 41.33327 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds