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

• ChemBase ID: 208926
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: [C@@]12(N(C(=O)N(C2=O)Cc2ccccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O2/c1-3-19-13-15-21(16-14-19)23-18-32-28(34)31(17-20-9-5-4-6-10-20)27(33)29(32,2)26-25(23)22-11-7-8-12-24(22)30-26/h4-16,23,30H,3,17-18H2,1-2H3/t23?,29-/m0/s1
• InChIKey: OMRMWCXKBAFXLH-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-benzyl-8-(4-ethylphenyl)-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
• IUPAC Traditional name: (2S)-4-benzyl-8-(4-ethylphenyl)-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: 164264836
• PubChem CID: 16402497

CALCULATED PROPERTIES

• Acid pKa: 14.901068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6062183
• LogD (pH = 7.4): 5.6062183
• Log P: 5.6062183
• Molar Refractivity: 133.0057 cm^3
• Polarizability: 52.205498 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds