2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide

C36H31F3N4O2 — CID 135067850

About 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide

2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide (PubChem CID 135067850) has the molecular formula C36H31F3N4O2 and a molecular weight of 608.66 g/mol. Its IUPAC name is 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 135067850
• Molecular Formula: C36H31F3N4O2
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.24
• IUPAC Name: 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
• SMILES: C=CC1CN2CCC1CC2C(Oc1ccc(C(F)(F)F)cc1C(=O)Nc1cccc2cccnc12)c1ccnc2ccccc12
• InChI: InChI=1S/C36H31F3N4O2/c1-2-22-21-43-18-15-24(22)19-31(43)34(27-14-17-40-29-10-4-3-9-26(27)29)45-32-13-12-25(36(37,38)39)20-28(32)35(44)42-30-11-5-7-23-8-6-16-41-33(23)30/h2-14,16-17,20,22,24,31,34H,1,15,18-19,21H2,(H,42,44)
• InChIKey: KPDLUWZQNBVOBW-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide (CID 135067850) is 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide is C=CC1CN2CCC1CC2C(Oc1ccc(C(F)(F)F)cc1C(=O)Nc1cccc2cccnc12)c1ccnc2ccccc12.

What is the InChIKey of 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide?

The InChIKey is KPDLUWZQNBVOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4O2/c1-2-22-21-43-18-15-24(22)19-31(43)34(27-14-17-40-29-10-4-3-9-26(27)29)45-32-13-12-25(36(37,38)39)20-28(32)35(44)42-30-11-5-7-23-8-6-16-41-33(23)30/h2-14,16-17,20,22,24,31,34H,1,15,18-19,21H2,(H,42,44).

What are the key properties of 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide?

2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide has a molecular weight of 608.66 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethoxy]-N-quinolin-8-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 135067850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).