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

• ChemBase ID: 195970
• Molecular Formular: C34H36N4O3
• Molecular Mass: 548.67464
• Monoisotopic Mass: 548.27874103
• SMILES: N12[C@H](C(=O)N(CC2=O)CC2CCN(Cc3ccccc3)CC2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C34H36N4O3/c1-41-26-13-11-25(12-14-26)33-32-28(27-9-5-6-10-29(27)35-32)19-30-34(40)37(22-31(39)38(30)33)21-24-15-17-36(18-16-24)20-23-7-3-2-4-8-23/h2-14,24,30,33,35H,15-22H2,1H3/t30-,33?/m0/s1
• InChIKey: ABTJLQWLGXFFDJ-JKNLKRECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(1-benzylpiperidin-4-yl)methyl]-2-(4-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)methyl]-2-(4-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: 164251880
• PubChem CID: 16398690

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8755266
• LogD (pH = 7.4): 2.4745507
• Log P: 4.0703154
• Molar Refractivity: 159.6596 cm^3
• Polarizability: 62.94787 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