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

• ChemBase ID: 204454
• Molecular Formular: C29H27N3O4
• Molecular Mass: 481.54238
• Monoisotopic Mass: 481.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(OC)cccc1)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O4/c1-35-24-13-7-3-9-18(24)16-31-17-26(33)32-23(29(31)34)15-21-19-10-4-6-12-22(19)30-27(21)28(32)20-11-5-8-14-25(20)36-2/h3-14,23,28,30H,15-17H2,1-2H3/t23-,28?/m0/s1
• InChIKey: DDDCKYOFPFSPLA-UHFKCPIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-methoxyphenyl)-6-[(2-methoxyphenyl)methyl]-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)-2-(2-methoxyphenyl)-6-[(2-methoxyphenyl)methyl]-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: 164260364
• PubChem CID: 16401137

CALCULATED PROPERTIES

• Log P: 3.4252374
• Molar Refractivity: 135.8537 cm^3
• Polarizability: 53.595158 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.167773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4252374
• LogD (pH = 7.4): 3.4252374

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds