4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate

C44H43Cl2N3O8 — CID 118114481

About 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate

4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (PubChem CID 118114481) has the molecular formula C44H43Cl2N3O8 and a molecular weight of 812.75 g/mol. Its IUPAC name is 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate.

Molecular Properties

• Compound Name: 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• PubChem CID: 118114481
• Molecular Formula: C44H43Cl2N3O8
• Molecular Weight: 812.75 g/mol
• Exact Mass: 811.24
• IUPAC Name: 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate
• SMILES: COc1ccc(C(Cc2c(Cl)c[n+](O)cc2Cl)c2cc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)ccc2C(=O)[O-])cc1OC
• InChI: InChI=1S/C44H43Cl2N3O8/c1-54-39-14-12-30(21-40(39)55-2)34(22-36-37(45)23-49(53)24-38(36)46)35-19-27(11-13-33(35)43(50)51)26-56-32-10-6-9-31(20-32)42(29-7-4-3-5-8-29)47-44(52)57-41-25-48-17-15-28(41)16-18-48/h3-14,19-21,23-24,28,34,41-42H,15-18,22,25-26H2,1-2H3,(H2-,47,50,51,52,53)/t34?,41-,42?/m0/s1
• InChIKey: WPROBJFAPYHDRX-IEDGVAHRSA-N
• XLogP: 6.76
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.75
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate?

The IUPAC name of 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate (CID 118114481) is 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate.

What is the SMILES notation for 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate?

The canonical SMILES for 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is COc1ccc(C(Cc2c(Cl)c[n+](O)cc2Cl)c2cc(COc3cccc(C(NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)ccc2C(=O)[O-])cc1OC.

What is the InChIKey of 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate?

The InChIKey is WPROBJFAPYHDRX-IEDGVAHRSA-N. The full InChI is InChI=1S/C44H43Cl2N3O8/c1-54-39-14-12-30(21-40(39)55-2)34(22-36-37(45)23-49(53)24-38(36)46)35-19-27(11-13-33(35)43(50)51)26-56-32-10-6-9-31(20-32)42(29-7-4-3-5-8-29)47-44(52)57-41-25-48-17-15-28(41)16-18-48/h3-14,19-21,23-24,28,34,41-42H,15-18,22,25-26H2,1-2H3,(H2-,47,50,51,52,53)/t34?,41-,42?/m0/s1.

What are the key properties of 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate?

4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate has a molecular weight of 812.75 g/mol, XLogP of 6.76, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-2-[2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoate is sourced from PubChem (CID 118114481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).