10-[(2,4-dimethylphenyl)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: 191240
• Molecular Formular: C25H20N2O2
• Molecular Mass: 380.4385
• Monoisotopic Mass: 380.15247789
• SMILES: c12c3c(c(=O)c4c2cccc4)c(Nc2c(cc(cc2)C)C)ccc3n(c(=O)c1)C
• Canonical SMILES: Cc1ccc(c(c1)C)Nc1ccc2c3c1c(=O)c1ccccc1c3cc(=O)n2C
• InChI: InChI=1S/C25H20N2O2/c1-14-8-9-19(15(2)12-14)26-20-10-11-21-23-18(13-22(28)27(21)3)16-6-4-5-7-17(16)25(29)24(20)23/h4-13,26H,1-3H3
• InChIKey: UPQBOWZVWWDUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(2,4-dimethylphenyl)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: 10-[(2,4-dimethylphenyl)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: 164247150
• PubChem CID: 1601667

CALCULATED PROPERTIES

• Acid pKa: 18.433533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1472826
• LogD (pH = 7.4): 6.1472826
• Log P: 6.1472826
• Molar Refractivity: 125.0339 cm^3
• Polarizability: 43.18003 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds