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

• ChemBase ID: 202544
• Molecular Formular: C34H36N4O3
• Molecular Mass: 548.67464
• Monoisotopic Mass: 548.27874103
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C34H36N4O3/c1-2-41-30-15-9-7-13-26(30)33-32-27(25-12-6-8-14-28(25)35-32)20-29-34(40)37(22-31(39)38(29)33)24-16-18-36(19-17-24)21-23-10-4-3-5-11-23/h3-15,24,29,33,35H,2,16-22H2,1H3/t29-,33?/m0/s1
• InChIKey: SEQYUZRVTACMGK-WXTKOERCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(2-ethoxyphenyl)-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-ethoxyphenyl)-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: 164258454
• PubChem CID: 16400218

CALCULATED PROPERTIES

• Acid pKa: 15.167777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0184036
• LogD (pH = 7.4): 2.751345
• Log P: 3.9665227
• Molar Refractivity: 159.5902 cm^3
• Polarizability: 62.947994 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds