(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-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: 210581
• Molecular Formular: C32H33N3O5
• Molecular Mass: 539.62152
• Monoisotopic Mass: 539.24202117
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1cc(c(cc1)OC)OC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(CCN2CC(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2C(C3)c2ccccc2OC)cccc4)ccc1OC
• InChI: InChI=1S/C32H33N3O5/c1-32-30-29(22-10-5-7-11-24(22)33-30)23(21-9-6-8-12-25(21)38-2)18-35(32)28(36)19-34(31(32)37)16-15-20-13-14-26(39-3)27(17-20)40-4/h5-14,17,23,33H,15-16,18-19H2,1-4H3/t23?,32-/m0/s1
• InChIKey: WQLJXTRESLPPLX-ZXFDNSAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164266491
• PubChem CID: 16403367

CALCULATED PROPERTIES

• Acid pKa: 14.9011345
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7035298
• LogD (pH = 7.4): 3.7035298
• Log P: 3.7035298
• Molar Refractivity: 152.069 cm^3
• Polarizability: 59.79634 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds