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

• ChemBase ID: 200123
• Molecular Formular: C34H36N4O4
• Molecular Mass: 564.67404
• Monoisotopic Mass: 564.27365565
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C34H36N4O4/c1-41-29-13-12-23(18-30(29)42-2)33-32-26(25-10-6-7-11-27(25)35-32)19-28-34(40)37(21-31(39)38(28)33)24-14-16-36(17-15-24)20-22-8-4-3-5-9-22/h3-13,18,24,28,33,35H,14-17,19-21H2,1-2H3/t28-,33?/m0/s1
• InChIKey: PNKMNRNCPUVNSN-YCIOTGQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164256033
• PubChem CID: 16399566

CALCULATED PROPERTIES

• Acid pKa: 15.169901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.50392437
• LogD (pH = 7.4): 2.2368658
• Log P: 3.4520435
• Molar Refractivity: 161.3048 cm^3
• Polarizability: 63.608097 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds