[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid

C35H36Cl2N4O9S — CID 130473068

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid (PubChem CID 130473068) has the molecular formula C35H36Cl2N4O9S and a molecular weight of 759.67 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid
• PubChem CID: 130473068
• Molecular Formula: C35H36Cl2N4O9S
• Molecular Weight: 759.67 g/mol
• Exact Mass: 758.16
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccn3)s2)cc1OC.O=CO
• InChI: InChI=1S/C34H34Cl2N4O7S.CH2O2/c1-44-27-8-6-22(15-29(27)45-2)28(16-24-25(35)18-39(43)19-26(24)36)46-33(41)31-9-7-23(48-31)17-40(32-5-3-4-12-37-32)34(42)47-30-20-38-13-10-21(30)11-14-38;2-1-3/h3-9,12,15,18-19,21,28,30H,10-11,13-14,16-17,20H2,1-2H3;1H,(H,2,3)/t28-,30-;/m0./s1
• InChIKey: NXXCWXFADLLUDK-OLODFECESA-N
• XLogP: 6.18
• TPSA: 154.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid (CID 130473068) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccn3)s2)cc1OC.O=CO.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid?

The InChIKey is NXXCWXFADLLUDK-OLODFECESA-N. The full InChI is InChI=1S/C34H34Cl2N4O7S.CH2O2/c1-44-27-8-6-22(15-29(27)45-2)28(16-24-25(35)18-39(43)19-26(24)36)46-33(41)31-9-7-23(48-31)17-40(32-5-3-4-12-37-32)34(42)47-30-20-38-13-10-21(30)11-14-38;2-1-3/h3-9,12,15,18-19,21,28,30H,10-11,13-14,16-17,20H2,1-2H3;1H,(H,2,3)/t28-,30-;/m0./s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid?

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid has a molecular weight of 759.67 g/mol, XLogP of 6.18, 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-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl-pyridin-2-ylamino]methyl]thiophene-2-carboxylate;formic acid is sourced from PubChem (CID 130473068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).