[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate

C33H35Cl2FN4O8 — CID 90186581

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate (PubChem CID 90186581) has the molecular formula C33H35Cl2FN4O8 and a molecular weight of 705.57 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate
• PubChem CID: 90186581
• Molecular Formula: C33H35Cl2FN4O8
• Molecular Weight: 705.57 g/mol
• Exact Mass: 704.18
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)CNC(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1OC
• InChI: InChI=1S/C33H35Cl2FN4O8/c1-45-26-8-7-20(13-28(26)46-2)27(14-22-23(34)16-40(44)17-24(22)35)47-30(41)15-37-33(43)38-31(21-5-3-4-6-25(21)36)32(42)48-29-18-39-11-9-19(29)10-12-39/h3-8,13,16-17,19,27,29,31H,9-12,14-15,18H2,1-2H3,(H2,37,38,43)/t27?,29-,31?/m0/s1
• InChIKey: PSNFOVJEOHROLN-RPMBOZAWSA-N
• XLogP: 4.29
• TPSA: 142.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate (CID 90186581) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate is COc1ccc(C(Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)CNC(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1OC.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate?

The InChIKey is PSNFOVJEOHROLN-RPMBOZAWSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O8/c1-45-26-8-7-20(13-28(26)46-2)27(14-22-23(34)16-40(44)17-24(22)35)47-30(41)15-37-33(43)38-31(21-5-3-4-6-25(21)36)32(42)48-29-18-39-11-9-19(29)10-12-39/h3-8,13,16-17,19,27,29,31H,9-12,14-15,18H2,1-2H3,(H2,37,38,43)/t27?,29-,31?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate has a molecular weight of 705.57 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[2-[2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]carbamoylamino]-2-(2-fluorophenyl)acetate is sourced from PubChem (CID 90186581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).