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

• ChemBase ID: 193381
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N12[C@H](C(=O)N(CC1=O)CC1CC(NC(C1)(C)C)(C)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(CC2CC(C)(C)NC(C2)(C)C)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C24H32N4O2/c1-23(2)10-15(11-24(3,4)26-23)12-27-14-21(29)28-13-19-17(9-20(28)22(27)30)16-7-5-6-8-18(16)25-19/h5-8,15,20,25-26H,9-14H2,1-4H3/t20-/m0/s1
• InChIKey: UAHHJJYCPAEWRJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-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)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-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: 164249291
• PubChem CID: 6353437

CALCULATED PROPERTIES

• Acid pKa: 15.358378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5022011
• LogD (pH = 7.4): -1.0775539
• Log P: 1.730529
• Molar Refractivity: 117.1203 cm^3
• Polarizability: 46.75436 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds