(2S)-9-(2,3-dimethoxyphenyl)-4-[(2-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: 210397
• Molecular Formular: C31H31N3O5
• Molecular Mass: 525.59494
• Monoisotopic Mass: 525.22637111
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(OC)cccc1)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OC)OC)cccc3
• InChI: InChI=1S/C31H31N3O5/c1-31-29-27(21-11-6-7-13-23(21)32-29)22(20-12-9-15-25(38-3)28(20)39-4)17-34(31)26(35)18-33(30(31)36)16-19-10-5-8-14-24(19)37-2/h5-15,22,32H,16-18H2,1-4H3/t22?,31-/m0/s1
• InChIKey: QMPJQBDOACPRMS-NMBPHSMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2,3-dimethoxyphenyl)-4-[(2-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-[(2-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: 164266307
• PubChem CID: 16403275

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: 57.951923 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds