[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate

C37H38Cl2N4O9 — CID 90188044

About [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate

[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate (PubChem CID 90188044) has the molecular formula C37H38Cl2N4O9 and a molecular weight of 753.64 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate
• PubChem CID: 90188044
• Molecular Formula: C37H38Cl2N4O9
• Molecular Weight: 753.64 g/mol
• Exact Mass: 752.20
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccnc3)c2)cc1OC.O=C[O-]
• InChI: InChI=1S/C36H37Cl2N4O7.CH2O2/c1-46-31-9-8-25(16-33(31)47-2)32(17-28-29(37)20-41(45)21-30(28)38)48-35(43)26-6-3-5-23(15-26)19-42(27-7-4-12-39-18-27)36(44)49-34-22-40-13-10-24(34)11-14-40;2-1-3/h3-9,12,15-16,18,20-21,24,32,34,45H,10-11,13-14,17,19,22H2,1-2H3;1H,(H,2,3)/q+1;/p-1/t32-,34-;/m0./s1
• InChIKey: XWNCWVPVOHWLLZ-ULZLXOIVSA-M
• XLogP: 4.67
• TPSA: 154.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate (CID 90188044) is [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)OC(=O)c2cccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccnc3)c2)cc1OC.O=C[O-].

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate?

The InChIKey is XWNCWVPVOHWLLZ-ULZLXOIVSA-M. The full InChI is InChI=1S/C36H37Cl2N4O7.CH2O2/c1-46-31-9-8-25(16-33(31)47-2)32(17-28-29(37)20-41(45)21-30(28)38)48-35(43)26-6-3-5-23(15-26)19-42(27-7-4-12-39-18-27)36(44)49-34-22-40-13-10-24(34)11-14-40;2-1-3/h3-9,12,15-16,18,20-21,24,32,34,45H,10-11,13-14,17,19,22H2,1-2H3;1H,(H,2,3)/q+1;/p-1/t32-,34-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate?

[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate has a molecular weight of 753.64 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-3-ylamino]methyl]benzoate formate is sourced from PubChem (CID 90188044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).