(2S)-4-[2-(4-chlorophenyl)ethyl]-9-(2-ethoxy-3-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: 212351
• Molecular Formular: C32H32ClN3O4
• Molecular Mass: 558.06718
• Monoisotopic Mass: 557.2081342
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C32H32ClN3O4/c1-4-40-29-22(9-7-11-26(29)39-3)24-18-36-27(37)19-35(17-16-20-12-14-21(33)15-13-20)31(38)32(36,2)30-28(24)23-8-5-6-10-25(23)34-30/h5-15,24,34H,4,16-19H2,1-3H3/t24?,32-/m0/s1
• InChIKey: ZSADFSLSXKWSQV-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-(2-ethoxy-3-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-(4-chlorophenyl)ethyl]-9-(2-ethoxy-3-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: 164268261
• PubChem CID: 16404408

CALCULATED PROPERTIES

• Acid pKa: 14.901115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.822054
• LogD (pH = 7.4): 4.822054
• Log P: 4.822054
• Molar Refractivity: 155.1592 cm^3
• Polarizability: 60.979424 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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