(8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 205944
• Molecular Formular: C31H31N3O4
• Molecular Mass: 509.59554
• Monoisotopic Mass: 509.23145649
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1cc(c(cc1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O4/c1-37-27-15-13-21(16-28(27)38-2)18-33-19-29(35)34-25(14-12-20-8-4-3-5-9-20)30-23(17-26(34)31(33)36)22-10-6-7-11-24(22)32-30/h3-11,13,15-16,25-26,32H,12,14,17-19H2,1-2H3/t25?,26-/m0/s1
• InChIKey: NMWYBLSPCHFMRD-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164261854
• PubChem CID: 16401487

CALCULATED PROPERTIES

• Acid pKa: 15.280319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1584673
• LogD (pH = 7.4): 4.1584673
• Log P: 4.1584673
• Molar Refractivity: 145.2097 cm^3
• Polarizability: 57.288055 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds