[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate

C42H41Cl2F2N3O9 — CID 134280234

About [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate (PubChem CID 134280234) has the molecular formula C42H41Cl2F2N3O9 and a molecular weight of 840.70 g/mol. Its IUPAC name is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate
• PubChem CID: 134280234
• Molecular Formula: C42H41Cl2F2N3O9
• Molecular Weight: 840.70 g/mol
• Exact Mass: 839.22
• IUPAC Name: [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate
• SMILES: COc1cccc(C(NC(=O)c2cccc(C(=O)OC(Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C42H41Cl2F2N3O9/c1-54-30-7-3-4-27(17-30)38(41(52)57-37-22-48-14-12-25(37)13-15-48)47-39(50)28-5-2-6-29(16-28)40(51)56-35(19-31-32(43)20-49(53)21-33(31)44)26-10-11-34(58-42(45)46)36(18-26)55-23-24-8-9-24/h2-7,10-11,16-18,20-21,24-25,35,37-38,42H,8-9,12-15,19,22-23H2,1H3,(H,47,50)/t35?,37-,38?/m0/s1
• InChIKey: DWGMFVXMZQZAMW-RXJCGTBYSA-N
• XLogP: 7.27
• TPSA: 139.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.70
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate?

The IUPAC name of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate (CID 134280234) is [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate.

What is the SMILES notation for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate?

The canonical SMILES for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate is COc1cccc(C(NC(=O)c2cccc(C(=O)OC(Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)c2)C(=O)O[C@H]2CN3CCC2CC3)c1.

What is the InChIKey of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate?

The InChIKey is DWGMFVXMZQZAMW-RXJCGTBYSA-N. The full InChI is InChI=1S/C42H41Cl2F2N3O9/c1-54-30-7-3-4-27(17-30)38(41(52)57-37-22-48-14-12-25(37)13-15-48)47-39(50)28-5-2-6-29(16-28)40(51)56-35(19-31-32(43)20-49(53)21-33(31)44)26-10-11-34(58-42(45)46)36(18-26)55-23-24-8-9-24/h2-7,10-11,16-18,20-21,24-25,35,37-38,42H,8-9,12-15,19,22-23H2,1H3,(H,47,50)/t35?,37-,38?/m0/s1.

What are the key properties of [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate?

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate has a molecular weight of 840.70 g/mol, XLogP of 7.27, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-methoxyphenyl)-2-oxoethyl]carbamoyl]benzoate is sourced from PubChem (CID 134280234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).