(2S)-9-(2-chlorophenyl)-4-(2,2-dimethoxyethyl)-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: 206248
• Molecular Formular: C25H26ClN3O4
• Molecular Mass: 467.94464
• Monoisotopic Mass: 467.16118401
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(OC)OC)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3)OC
• InChI: InChI=1S/C25H26ClN3O4/c1-25-23-22(16-9-5-7-11-19(16)27-23)17(15-8-4-6-10-18(15)26)12-29(25)20(30)13-28(24(25)31)14-21(32-2)33-3/h4-11,17,21,27H,12-14H2,1-3H3/t17?,25-/m0/s1
• InChIKey: OKAKEGPFQNZIFK-HHPDBAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(2-chlorophenyl)-4-(2,2-dimethoxyethyl)-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-chlorophenyl)-4-(2,2-dimethoxyethyl)-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: 164262158
• PubChem CID: 16401563

CALCULATED PROPERTIES

• Acid pKa: 14.90165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.999381
• LogD (pH = 7.4): 2.999381
• Log P: 2.999381
• Molar Refractivity: 124.9412 cm^3
• Polarizability: 49.586716 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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