(2S)-9-(4-ethylphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210226
• Molecular Formular: C32H33N3O2
• Molecular Mass: 491.62332
• Monoisotopic Mass: 491.25727731
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCc1ccccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCc1ccccc1
• InChI: InChI=1S/C32H33N3O2/c1-3-22-15-17-24(18-16-22)26-20-35-28(36)21-34(19-9-12-23-10-5-4-6-11-23)31(37)32(35,2)30-29(26)25-13-7-8-14-27(25)33-30/h4-8,10-11,13-18,26,33H,3,9,12,19-21H2,1-2H3/t26?,32-/m0/s1
• InChIKey: XYWSVNIUEPYGSY-AKWYTYQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-ethylphenyl)-2-methyl-4-(3-phenylpropyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266136
• PubChem CID: 16403192

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5791025
• LogD (pH = 7.4): 5.5791025
• Log P: 5.5791025
• Molar Refractivity: 146.9226 cm^3
• Polarizability: 57.745804 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds