(8S)-2-phenyl-6-(2,2,6,6-tetramethylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197937
• Molecular Formular: C29H34N4O2
• Molecular Mass: 470.60586
• Monoisotopic Mass: 470.26817635
• SMILES: N12[C@H](C(=O)N(C3CC(NC(C3)(C)C)(C)C)CC1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CC(C)(C)NC(C2)(C)C)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C29H34N4O2/c1-28(2)15-19(16-29(3,4)31-28)32-17-24(34)33-23(27(32)35)14-21-20-12-8-9-13-22(20)30-25(21)26(33)18-10-6-5-7-11-18/h5-13,19,23,26,30-31H,14-17H2,1-4H3/t23-,26?/m0/s1
• InChIKey: NXXNCANXQQZIEB-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-6-(2,2,6,6-tetramethylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-phenyl-6-(2,2,6,6-tetramethylpiperidin-4-yl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253847
• PubChem CID: 16399071

CALCULATED PROPERTIES

• Acid pKa: 15.169943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1781297
• LogD (pH = 7.4): 0.25878364
• Log P: 3.0541685
• Molar Refractivity: 136.5851 cm^3
• Polarizability: 54.52208 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds