[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate

C37H38Cl2F2N3O6+ — CID 144638653

About [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate

[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate (PubChem CID 144638653) has the molecular formula C37H38Cl2F2N3O6+ and a molecular weight of 729.63 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
• PubChem CID: 144638653
• Molecular Formula: C37H38Cl2F2N3O6+
• Molecular Weight: 729.63 g/mol
• Exact Mass: 728.21
• IUPAC Name: [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate
• SMILES: COc1ccc([C@H](CC2=C(Cl)C[NH2+]C=C2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2F)cc1OC
• InChI: InChI=1S/C37H37Cl2F2N3O6/c1-47-32-10-8-24(16-34(32)48-2)33(17-26-27(38)18-42-19-28(26)39)49-36(45)25-9-7-22(15-30(25)41)20-44(31-6-4-3-5-29(31)40)37(46)50-35-21-43-13-11-23(35)12-14-43/h3-10,15-16,18,23,33,35,42H,11-14,17,19-21H2,1-2H3/p+1/t33-,35-/m0/s1
• InChIKey: FDBHTTKSSCWRNW-LRHLLKFHSA-O
• XLogP: 6.66
• TPSA: 94.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.63
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate (CID 144638653) is [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate is COc1ccc([C@H](CC2=C(Cl)C[NH2+]C=C2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)cc2F)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?

The InChIKey is FDBHTTKSSCWRNW-LRHLLKFHSA-O. The full InChI is InChI=1S/C37H37Cl2F2N3O6/c1-47-32-10-8-24(16-34(32)48-2)33(17-26-27(38)18-42-19-28(26)39)49-36(45)25-9-7-22(15-30(25)41)20-44(31-6-4-3-5-29(31)40)37(46)50-35-21-43-13-11-23(35)12-14-43/h3-10,15-16,18,23,33,35,42H,11-14,17,19-21H2,1-2H3/p+1/t33-,35-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate?

[(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate has a molecular weight of 729.63 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-1,2-dihydropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 144638653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).