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

• ChemBase ID: 203356
• Molecular Formular: C33H34N4O2
• Molecular Mass: 518.64866
• Monoisotopic Mass: 518.26817635
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2ccccc2C)[nH]c2c1cccc2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H34N4O2/c1-22-9-5-6-12-25(22)32-31-27(26-13-7-8-14-28(26)34-31)19-29-33(39)36(21-30(38)37(29)32)24-15-17-35(18-16-24)20-23-10-3-2-4-11-23/h2-14,24,29,32,34H,15-21H2,1H3/t29-,32?/m0/s1
• InChIKey: CHYVHPACLVGGSC-QGFKTNLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)-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-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)-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: 164259266
• PubChem CID: 16400689

CALCULATED PROPERTIES

• Acid pKa: 15.169713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3326883
• LogD (pH = 7.4): 3.0656297
• Log P: 4.2808075
• Molar Refractivity: 153.4196 cm^3
• Polarizability: 60.373577 Å^3
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds