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

• ChemBase ID: 198639
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O4/c1-35-24-13-12-19(14-25(24)36-2)28-27-21(20-10-6-7-11-22(20)30-27)15-23-29(34)31(17-26(33)32(23)28)16-18-8-4-3-5-9-18/h3-14,23,28,30H,15-17H2,1-2H3/t23-,28?/m0/s1
• InChIKey: FWMJRHTXZIXOPB-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-2-(3,4-dimethoxyphenyl)-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-benzyl-2-(3,4-dimethoxyphenyl)-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: 164254549
• PubChem CID: 16399215

CALCULATED PROPERTIES

• Acid pKa: 15.169897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4252374
• LogD (pH = 7.4): 3.4252374
• Log P: 3.4252374
• Molar Refractivity: 135.8537 cm^3
• Polarizability: 53.596626 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds