(2S)-9-(2-chlorophenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 212242
• Molecular Formular: C31H30ClN3O5
• Molecular Mass: 560.04
• Monoisotopic Mass: 559.18739876
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(c(c(c1)OC)OC)OC)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3
• InChI: InChI=1S/C31H30ClN3O5/c1-31-29-27(20-10-6-8-12-23(20)33-29)21(19-9-5-7-11-22(19)32)16-35(31)26(36)17-34(30(31)37)15-18-13-24(38-2)28(40-4)25(14-18)39-3/h5-14,21,33H,15-17H2,1-4H3/t21?,31-/m0/s1
• InChIKey: WUSIPMSSDBFDLU-LAUUFCHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)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-chlorophenyl)-2-methyl-4-[(3,4,5-trimethoxyphenyl)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: 164268152
• PubChem CID: 16404340

CALCULATED PROPERTIES

• Acid pKa: 14.901646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0189133
• LogD (pH = 7.4): 4.0189133
• Log P: 4.0189133
• Molar Refractivity: 152.1188 cm^3
• Polarizability: 59.82076 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