(2S)-4-(1-benzylpiperidin-4-yl)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210591
• Molecular Formular: C34H36N4O3
• Molecular Mass: 548.67464
• Monoisotopic Mass: 548.27874103
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C1CCN(CC1)Cc1ccccc1)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C34H36N4O3/c1-34-32-31(26-13-6-8-14-28(26)35-32)27(25-12-7-9-15-29(25)41-2)21-38(34)30(39)22-37(33(34)40)24-16-18-36(19-17-24)20-23-10-4-3-5-11-23/h3-15,24,27,35H,16-22H2,1-2H3/t27?,34-/m0/s1
• InChIKey: QOSAGSFGFPELJQ-YVFWDZQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(1-benzylpiperidin-4-yl)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(1-benzylpiperidin-4-yl)-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266501
• PubChem CID: 16403376

CALCULATED PROPERTIES

• Acid pKa: 14.90113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8088983
• LogD (pH = 7.4): 2.5418396
• Log P: 3.7570174
• Molar Refractivity: 159.8387 cm^3
• Polarizability: 62.948868 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