5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid

C38H42Cl2N3O8S+ — CID 118557850

About 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid

5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid (PubChem CID 118557850) has the molecular formula C38H42Cl2N3O8S+ and a molecular weight of 771.74 g/mol. Its IUPAC name is 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid
• PubChem CID: 118557850
• Molecular Formula: C38H42Cl2N3O8S+
• Molecular Weight: 771.74 g/mol
• Exact Mass: 770.21
• IUPAC Name: 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid
• SMILES: COCC(NCc1cc([C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC)c(OC)c2)c(C(=O)O)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
• InChI: InChI=1S/C38H41Cl2N3O8S/c1-48-22-38(25-7-5-4-6-8-25,37(46)51-34-21-42-13-11-23(34)12-14-42)41-18-26-16-28(35(52-26)36(44)45)27(17-29-30(39)19-43(47)20-31(29)40)24-9-10-32(49-2)33(15-24)50-3/h4-10,15-16,19-20,23,27,34,41H,11-14,17-18,21-22H2,1-3H3,(H-,44,45,47)/p+1/t27-,34-,38?/m0/s1
• InChIKey: NIMLYNAIKOUQLB-HQVCEKDQSA-O
• XLogP: 5.94
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.74
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid (CID 118557850) is 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid is COCC(NCc1cc([C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC)c(OC)c2)c(C(=O)O)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.

What is the InChIKey of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid?

The InChIKey is NIMLYNAIKOUQLB-HQVCEKDQSA-O. The full InChI is InChI=1S/C38H41Cl2N3O8S/c1-48-22-38(25-7-5-4-6-8-25,37(46)51-34-21-42-13-11-23(34)12-14-42)41-18-26-16-28(35(52-26)36(44)45)27(17-29-30(39)19-43(47)20-31(29)40)24-9-10-32(49-2)33(15-24)50-3/h4-10,15-16,19-20,23,27,34,41H,11-14,17-18,21-22H2,1-3H3,(H-,44,45,47)/p+1/t27-,34-,38?/m0/s1.

What are the key properties of 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid?

5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid has a molecular weight of 771.74 g/mol, XLogP of 5.94, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-methoxy-1-oxo-2-phenylpropan-2-yl]amino]methyl]-3-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).