4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline

• ChemBase ID: 183298
• Molecular Formular: C30H33N3O2
• Molecular Mass: 467.60192
• Monoisotopic Mass: 467.25727731
• SMILES: N12C([C@@H](c3c4c(ncc3)ccc(c4)OC)Oc3nc4c(c(c3)C)cccc4)CC([C@H](C1)CC)CC2
• Canonical SMILES: CC[C@H]1CN2CCC1CC2[C@@H](c1ccnc2c1cc(OC)cc2)Oc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C30H33N3O2/c1-4-20-18-33-14-12-21(20)16-28(33)30(24-11-13-31-26-10-9-22(34-3)17-25(24)26)35-29-15-19(2)23-7-5-6-8-27(23)32-29/h5-11,13,15,17,20-21,28,30H,4,12,14,16,18H2,1-3H3/t20-,21?,28?,30+/m0/s1
• InChIKey: XNLQXNDAUCSSKU-YVJXCDKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline
• IUPAC Traditional name: 4-[(R)-[(5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl][(4-methylquinolin-2-yl)oxy]methyl]-6-methoxyquinoline

Database IDs

• PubChem SID: 164239208
• PubChem CID: 44891277

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0996015
• LogD (pH = 7.4): 4.581666
• Log P: 6.417137
• Molar Refractivity: 138.1854 cm^3
• Polarizability: 56.699215 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds