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

• ChemBase ID: 207867
• Molecular Formular: C32H33N3O4
• Molecular Mass: 523.62212
• Monoisotopic Mass: 523.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC)c1ccc(cc1)C)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2C(C3)c2ccc(cc2)C)cccc4)ccc1OC
• InChI: InChI=1S/C32H33N3O4/c1-20-9-12-22(13-10-20)24-18-35-28(36)19-34(16-15-21-11-14-26(38-3)27(17-21)39-4)31(37)32(35,2)30-29(24)23-7-5-6-8-25(23)33-30/h5-14,17,24,33H,15-16,18-19H2,1-4H3/t24?,32-/m0/s1
• InChIKey: XVQXACCXMAPYPE-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-9-(4-methylphenyl)-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)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-9-(4-methylphenyl)-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: 164263777
• PubChem CID: 16401958

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3746223
• LogD (pH = 7.4): 4.3746223
• Log P: 4.3746223
• Molar Refractivity: 150.647 cm^3
• Polarizability: 59.05229 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (10:1)
• Classification: Derivatives & analogs of Natural Compounds