(2S)-4-[2-(4-chlorophenyl)ethyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 211031
• Molecular Formular: C33H34ClN3O4
• Molecular Mass: 572.09376
• Monoisotopic Mass: 571.22378426
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C33H34ClN3O4/c1-20(2)41-27-14-11-22(17-28(27)40-4)25-18-37-29(38)19-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,3)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,17,20,25,35H,15-16,18-19H2,1-4H3/t25?,33-/m0/s1
• InChIKey: IZHBICVHQRTBKO-ZEWJHAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[2-(4-chlorophenyl)ethyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-(4-isopropoxy-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: 164266941
• PubChem CID: 16403620

CALCULATED PROPERTIES

• Acid pKa: 14.902265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.238629
• LogD (pH = 7.4): 5.238629
• Log P: 5.238629
• Molar Refractivity: 159.578 cm^3
• Polarizability: 62.821224 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds