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

• ChemBase ID: 210498
• Molecular Formular: C31H31N3O2
• Molecular Mass: 477.59674
• Monoisotopic Mass: 477.24162725
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C(C)C)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C31H31N3O2/c1-5-20-10-12-22(13-11-20)25-18-33-30(36)34(23-16-14-21(15-17-23)19(2)3)29(35)31(33,4)28-27(25)24-8-6-7-9-26(24)32-28/h6-17,19,25,32H,5,18H2,1-4H3/t25?,31-/m0/s1
• InChIKey: QIHHSLBEPAPKPG-KHTLXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-(4-ethylphenyl)-2-methyl-4-[4-(propan-2-yl)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)-4-(4-isopropylphenyl)-2-methyl-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: 164266408
• PubChem CID: 16403322

CALCULATED PROPERTIES

• Acid pKa: 14.900775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7847133
• LogD (pH = 7.4): 6.784713
• Log P: 6.7847133
• Molar Refractivity: 142.3615 cm^3
• Polarizability: 55.799026 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds