[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate

C47H48Cl2N4O10S — CID 140676248

About [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate (PubChem CID 140676248) has the molecular formula C47H48Cl2N4O10S and a molecular weight of 931.89 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate
• PubChem CID: 140676248
• Molecular Formula: C47H48Cl2N4O10S
• Molecular Weight: 931.89 g/mol
• Exact Mass: 930.25
• IUPAC Name: [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)C2CN(S(=O)(=O)c3ccc(COc4cccc([C@@H](NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)C2)cc1OC
• InChI: InChI=1S/C47H48Cl2N4O10S/c1-59-41-16-13-33(22-43(41)60-2)42(23-38-39(48)26-52(56)27-40(38)49)62-46(54)35-24-53(25-35)64(57,58)37-14-11-30(12-15-37)29-61-36-10-6-9-34(21-36)45(32-7-4-3-5-8-32)50-47(55)63-44-28-51-19-17-31(44)18-20-51/h3-16,21-22,26-27,31,35,42,44-45H,17-20,23-25,28-29H2,1-2H3,(H,50,55)/t42-,44-,45-/m0/s1
• InChIKey: QGIMVMIBXYZLPV-OLHLYXROSA-N
• XLogP: 7.28
• TPSA: 159.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.89
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate (CID 140676248) is [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate.

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

The canonical SMILES for [(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate is COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)C2CN(S(=O)(=O)c3ccc(COc4cccc([C@@H](NC(=O)O[C@H]5CN6CCC5CC6)c5ccccc5)c4)cc3)C2)cc1OC.

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

The InChIKey is QGIMVMIBXYZLPV-OLHLYXROSA-N. The full InChI is InChI=1S/C47H48Cl2N4O10S/c1-59-41-16-13-33(22-43(41)60-2)42(23-38-39(48)26-52(56)27-40(38)49)62-46(54)35-24-53(25-35)64(57,58)37-14-11-30(12-15-37)29-61-36-10-6-9-34(21-36)45(32-7-4-3-5-8-32)50-47(55)63-44-28-51-19-17-31(44)18-20-51/h3-16,21-22,26-27,31,35,42,44-45H,17-20,23-25,28-29H2,1-2H3,(H,50,55)/t42-,44-,45-/m0/s1.

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

[(1S)-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate has a molecular weight of 931.89 g/mol, XLogP of 7.28, 16 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] 1-[4-[[3-[(S)-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]phenyl]sulfonylazetidine-3-carboxylate is sourced from PubChem (CID 140676248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).