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

• ChemBase ID: 199931
• Molecular Formular: C36H34N4O2
• Molecular Mass: 554.68076
• Monoisotopic Mass: 554.26817635
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C36H34N4O2/c41-33-23-39(26-17-19-38(20-18-26)22-24-9-2-1-3-10-24)36(42)32-21-30-28-14-6-7-16-31(28)37-34(30)35(40(32)33)29-15-8-12-25-11-4-5-13-27(25)29/h1-16,26,32,35,37H,17-23H2/t32-,35?/m0/s1
• InChIKey: MBDHERZCJMVDLD-GYXLRUHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(naphthalen-1-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)-6-(1-benzylpiperidin-4-yl)-2-(naphthalen-1-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: 164255841
• PubChem CID: 16399513

CALCULATED PROPERTIES

• Acid pKa: 15.169443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8087437
• LogD (pH = 7.4): 3.541685
• Log P: 4.7568626
• Molar Refractivity: 164.8286 cm^3
• Polarizability: 66.1769 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