(2S)-9-(2,3-dimethoxyphenyl)-4-[(4-methoxyphenyl)methyl]-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: 203440
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)OC)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OC)OC)cccc3
• InChI: InChI=1S/C31H31N3O5/c1-31-29-27(22-8-5-6-10-24(22)32-29)23(21-9-7-11-25(38-3)28(21)39-4)17-34(31)26(35)18-33(30(31)36)16-19-12-14-20(37-2)15-13-19/h5-15,23,32H,16-18H2,1-4H3/t23?,31-/m0/s1
• InChIKey: TVLINGGFZIECFE-HPTWYVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2,3-dimethoxyphenyl)-4-[(4-methoxyphenyl)methyl]-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)-9-(2,3-dimethoxyphenyl)-4-[(4-methoxyphenyl)methyl]-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: 164259350
• PubChem CID: 16400743

CALCULATED PROPERTIES

• Acid pKa: 14.90111
• 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: 57.951675 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds