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

• ChemBase ID: 210628
• Molecular Formular: C32H33N3O3
• Molecular Mass: 507.62272
• Monoisotopic Mass: 507.25219193
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(cc1)OC)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C32H33N3O3/c1-4-21-9-13-23(14-10-21)26-19-35-28(36)20-34(18-17-22-11-15-24(38-3)16-12-22)31(37)32(35,2)30-29(26)25-7-5-6-8-27(25)33-30/h5-16,26,33H,4,17-20H2,1-3H3/t26?,32-/m0/s1
• InChIKey: PJCSWFXVDWCACG-AKWYTYQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-ethylphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-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)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-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: 164266538
• PubChem CID: 16403405

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9768624
• LogD (pH = 7.4): 4.9768624
• Log P: 4.9768624
• Molar Refractivity: 148.7848 cm^3
• Polarizability: 58.392555 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds