(2S)-4-[(3,4-dimethoxyphenyl)methyl]-9-(2-methoxyphenyl)-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: 210329
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(cc1)OC)OC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C31H31N3O5/c1-31-29-28(21-10-5-7-11-23(21)32-29)22(20-9-6-8-12-24(20)37-2)17-34(31)27(35)18-33(30(31)36)16-19-13-14-25(38-3)26(15-19)39-4/h5-15,22,32H,16-18H2,1-4H3/t22?,31-/m0/s1
• InChIKey: ZEKICEPVOMOALI-NMBPHSMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(3,4-dimethoxyphenyl)methyl]-9-(2-methoxyphenyl)-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)-4-[(3,4-dimethoxyphenyl)methyl]-9-(2-methoxyphenyl)-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: 164266239
• PubChem CID: 16403237

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 14.90113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4148686
• LogD (pH = 7.4): 3.4148686
• Log P: 3.4148686
• Molar Refractivity: 147.314 cm^3
• Polarizability: 57.951687 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds