12-{1-azabicyclo[2.2.2]oct-2-en-3-yl}-4-benzyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene

• ChemBase ID: 190556
• Molecular Formular: C28H31N3
• Molecular Mass: 409.56584
• Monoisotopic Mass: 409.25179801
• SMILES: n12c3c(c4c1ccc(C1=CN5CC[C@@H]1CC5)c4)CCCC3N(CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCn2c3C1CCCc3c1c2ccc(c1)C1=CN2CC[C@H]1CC2
• InChI: InChI=1S/C28H31N3/c1-2-5-20(6-3-1)18-30-15-16-31-26-10-9-22(25-19-29-13-11-21(25)12-14-29)17-24(26)23-7-4-8-27(30)28(23)31/h1-3,5-6,9-10,17,19,21,27H,4,7-8,11-16,18H2
• InChIKey: FZQKNUWSUQBTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-{1-azabicyclo[2.2.2]oct-2-en-3-yl}-4-benzyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene
• IUPAC Traditional name: 4-benzyl-12-[(1s,4s)-1-azabicyclo[2.2.2]oct-2-en-3-yl]-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene

Database IDs

• PubChem SID: 164246466
• PubChem CID: 2847943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62358016
• LogD (pH = 7.4): 3.7166402
• Log P: 5.107476
• Molar Refractivity: 128.646 cm^3
• Polarizability: 50.444145 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds