(8S)-2,2-dimethyl-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: 191059
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)C1CC(NC(C1)(C)C)(C)C)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C25H34N4O2/c1-23(2)12-15(13-24(3,4)27-23)28-14-20(30)29-19(22(28)31)11-17-16-9-7-8-10-18(16)26-21(17)25(29,5)6/h7-10,15,19,26-27H,11-14H2,1-6H3/t19-/m0/s1
• InChIKey: FCCRNBJNQKLADV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-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)-2,2-dimethyl-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: 164246969
• PubChem CID: 1761921

CALCULATED PROPERTIES

• Acid pKa: 15.214885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2652181
• LogD (pH = 7.4): -0.8283048
• Log P: 1.96708
• Molar Refractivity: 121.3593 cm^3
• Polarizability: 48.59785 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