(2S)-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: 190799
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: O=C1CN(C2CC(C)(C)NC(C2)(C)C)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H32N4O2/c1-22(2)12-15(13-23(3,4)26-22)27-14-19(29)28-11-10-17-16-8-6-7-9-18(16)25-20(17)24(28,5)21(27)30/h6-9,15,25-26H,10-14H2,1-5H3/t24-/m0/s1
• InChIKey: JGTBUQKUIOUKCS-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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)-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: 164246709
• PubChem CID: 6569062

CALCULATED PROPERTIES

• Acid pKa: 15.0055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.529604
• LogD (pH = 7.4): -1.0926905
• Log P: 1.7026942
• Molar Refractivity: 117.0156 cm^3
• Polarizability: 46.75288 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds