(2S)-4-[2-(4-chlorophenyl)ethyl]-9-(3-ethoxy-4-propoxyphenyl)-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: 212730
• Molecular Formular: C34H36ClN3O4
• Molecular Mass: 586.12034
• Monoisotopic Mass: 585.23943433
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C34H36ClN3O4/c1-4-18-42-28-15-12-23(19-29(28)41-5-2)26-20-38-30(39)21-37(17-16-22-10-13-24(35)14-11-22)33(40)34(38,3)32-31(26)25-8-6-7-9-27(25)36-32/h6-15,19,26,36H,4-5,16-18,20-21H2,1-3H3/t26?,34-/m0/s1
• InChIKey: AGYONRDEIGEQEK-BFZOCEIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-(3-ethoxy-4-propoxyphenyl)-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-(4-chlorophenyl)ethyl]-9-(3-ethoxy-4-propoxyphenyl)-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: 164268640
• PubChem CID: 16404625

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.701384
• LogD (pH = 7.4): 5.701384
• Log P: 5.701384
• Molar Refractivity: 164.4318 cm^3
• Polarizability: 64.66361 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds