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

• ChemBase ID: 202755
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCN(CC1)Cc1ccccc1)C
• Canonical SMILES: O=C1CN(C2CCN(CC2)Cc2ccccc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H30N4O2/c1-27-25-22(21-9-5-6-10-23(21)28-25)13-16-31(27)24(32)18-30(26(27)33)20-11-14-29(15-12-20)17-19-7-3-2-4-8-19/h2-10,20,28H,11-18H2,1H3/t27-/m0/s1
• InChIKey: MUHQNMKDPXQRIM-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(1-benzylpiperidin-4-yl)-2-methyl-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)-4-(1-benzylpiperidin-4-yl)-2-methyl-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: 164258665
• PubChem CID: 6570751

CALCULATED PROPERTIES

• Acid pKa: 15.005489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.53220725
• LogD (pH = 7.4): 1.2007341
• Log P: 2.415912
• Molar Refractivity: 128.8089 cm^3
• Polarizability: 50.83277 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds