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

• ChemBase ID: 201472
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H34N4O3/c1-40-25-11-7-10-23(18-25)32-31-27(26-12-5-6-13-28(26)34-31)19-29-33(39)36(21-30(38)37(29)32)24-14-16-35(17-15-24)20-22-8-3-2-4-9-22/h2-13,18,24,29,32,34H,14-17,19-21H2,1H3/t29-,32?/m0/s1
• InChIKey: ABTJXKKRXKCLMX-QGFKTNLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-2-(3-methoxyphenyl)-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-methoxyphenyl)-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: 164257382
• PubChem CID: 16399855

CALCULATED PROPERTIES

• Acid pKa: 15.169902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66159564
• LogD (pH = 7.4): 2.394537
• Log P: 3.6097147
• Molar Refractivity: 154.8416 cm^3
• Polarizability: 61.103024 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds