3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid

C41H46Cl2N3O7+ — CID 90188481

About 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (PubChem CID 90188481) has the molecular formula C41H46Cl2N3O7+ and a molecular weight of 763.74 g/mol. Its IUPAC name is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• PubChem CID: 90188481
• Molecular Formula: C41H46Cl2N3O7+
• Molecular Weight: 763.74 g/mol
• Exact Mass: 762.27
• IUPAC Name: 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid
• SMILES: COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(C)(C)C)c3)cccc2C(=O)O)cc1OC
• InChI: InChI=1S/C41H45Cl2N3O7/c1-41(2,3)28-9-7-10-29(19-28)46(40(49)53-37-24-44-16-14-25(37)15-17-44)21-27-8-6-11-30(39(47)48)38(27)31(20-32-33(42)22-45(50)23-34(32)43)26-12-13-35(51-4)36(18-26)52-5/h6-13,18-19,22-23,25,31,37H,14-17,20-21,24H2,1-5H3,(H-,47,48,50)/p+1/t31-,37-/m0/s1
• InChIKey: XFRVQAIBDVLWDK-WOGQQFDQSA-O
• XLogP: 8.14
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.74
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The IUPAC name of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid (CID 90188481) is 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid.

What is the SMILES notation for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The canonical SMILES for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is COc1ccc([C@H](Cc2c(Cl)c[n+](O)cc2Cl)c2c(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(C(C)(C)C)c3)cccc2C(=O)O)cc1OC.

What is the InChIKey of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

The InChIKey is XFRVQAIBDVLWDK-WOGQQFDQSA-O. The full InChI is InChI=1S/C41H45Cl2N3O7/c1-41(2,3)28-9-7-10-29(19-28)46(40(49)53-37-24-44-16-14-25(37)15-17-44)21-27-8-6-11-30(39(47)48)38(27)31(20-32-33(42)22-45(50)23-34(32)43)26-12-13-35(51-4)36(18-26)52-5/h6-13,18-19,22-23,25,31,37H,14-17,20-21,24H2,1-5H3,(H-,47,48,50)/p+1/t31-,37-/m0/s1.

What are the key properties of 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid?

3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid has a molecular weight of 763.74 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-tert-butylanilino]methyl]-2-[(1S)-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 90188481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).