(2S)-8-(4-ethylphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 208501
• Molecular Formular: C28H25N3O2
• Molecular Mass: 435.517
• Monoisotopic Mass: 435.19467706
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1
• InChI: InChI=1S/C28H25N3O2/c1-3-18-13-15-19(16-14-18)22-17-30-27(33)31(20-9-5-4-6-10-20)26(32)28(30,2)25-24(22)21-11-7-8-12-23(21)29-25/h4-16,22,29H,3,17H2,1-2H3/t22?,28-/m0/s1
• InChIKey: SFNMXDYNIOAOPP-WNWQKLGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(4-ethylphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-8-(4-ethylphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164264411
• PubChem CID: 16402279

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.539704
• LogD (pH = 7.4): 5.539704
• Log P: 5.539704
• Molar Refractivity: 128.1707 cm^3
• Polarizability: 50.343098 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds