(2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 212173
• Molecular Formular: C34H44N4O4
• Molecular Mass: 572.73756
• Monoisotopic Mass: 572.33625591
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CC(NC(C1)(C)C)(C)C)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C34H44N4O4/c1-8-15-42-26-14-13-21(16-27(26)41-7)24-19-38-28(39)20-37(22-17-32(2,3)36-33(4,5)18-22)31(40)34(38,6)30-29(24)23-11-9-10-12-25(23)35-30/h9-14,16,22,24,35-36H,8,15,17-20H2,1-7H3/t24?,34-/m0/s1
• InChIKey: XPRWXYBZAYHDAO-NEYGVQFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-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-(3-methoxy-4-propoxyphenyl)-2-methyl-4-(2,2,6,6-tetramethylpiperidin-4-yl)-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: 164268083
• PubChem CID: 16404299

CALCULATED PROPERTIES

• Acid pKa: 14.902273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5331606
• LogD (pH = 7.4): 0.9700741
• Log P: 3.7654588
• Molar Refractivity: 163.7812 cm^3
• Polarizability: 65.06359 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds