[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate

C36H37Cl2N3O7S — CID 118135541

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate (PubChem CID 118135541) has the molecular formula C36H37Cl2N3O7S and a molecular weight of 726.68 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate
• PubChem CID: 118135541
• Molecular Formula: C36H37Cl2N3O7S
• Molecular Weight: 726.68 g/mol
• Exact Mass: 725.17
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3C)s2)cc1OC
• InChI: InChI=1S/C36H37Cl2N3O7S/c1-21-28(5-4-6-29(21)42)41(36(44)48-33-20-40-13-11-22(33)12-14-40)19-24-8-10-34(49-24)35(43)47-31(16-25-26(37)17-39-18-27(25)38)23-7-9-30(45-2)32(15-23)46-3/h4-10,15,17-18,22,31,33,42H,11-14,16,19-20H2,1-3H3/t31-,33-/m0/s1
• InChIKey: FDJDPXOBODPJDZ-WEZIJMHWSA-N
• XLogP: 7.86
• TPSA: 110.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.68
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate (CID 118135541) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccc(O)c3C)s2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate?

The InChIKey is FDJDPXOBODPJDZ-WEZIJMHWSA-N. The full InChI is InChI=1S/C36H37Cl2N3O7S/c1-21-28(5-4-6-29(21)42)41(36(44)48-33-20-40-13-11-22(33)12-14-40)19-24-8-10-34(49-24)35(43)47-31(16-25-26(37)17-39-18-27(25)38)23-7-9-30(45-2)32(15-23)46-3/h4-10,15,17-18,22,31,33,42H,11-14,16,19-20H2,1-3H3/t31-,33-/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate has a molecular weight of 726.68 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 5-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-hydroxy-2-methylanilino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 118135541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).