[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate

C37H37Cl2N3O6 — CID 90192472

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate (PubChem CID 90192472) has the molecular formula C37H37Cl2N3O6 and a molecular weight of 690.62 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate.

Molecular Properties

• Compound Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate
• PubChem CID: 90192472
• Molecular Formula: C37H37Cl2N3O6
• Molecular Weight: 690.62 g/mol
• Exact Mass: 689.21
• IUPAC Name: [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate
• SMILES: COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(NC(C(=O)OC3CN4CCC3CC4)c3ccccc3)c2)cc1OC
• InChI: InChI=1S/C37H37Cl2N3O6/c1-45-31-12-11-25(18-33(31)46-2)32(19-28-29(38)20-40-21-30(28)39)47-36(43)26-9-6-10-27(17-26)41-35(24-7-4-3-5-8-24)37(44)48-34-22-42-15-13-23(34)14-16-42/h3-12,17-18,20-21,23,32,34-35,41H,13-16,19,22H2,1-2H3/t32-,34?,35?/m0/s1
• InChIKey: FHEUOAVTKRYSOQ-BQNPNJPQSA-N
• XLogP: 7.34
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.62
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate?

The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate (CID 90192472) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate.

What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate?

The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate is COc1ccc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)c2cccc(NC(C(=O)OC3CN4CCC3CC4)c3ccccc3)c2)cc1OC.

What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate?

The InChIKey is FHEUOAVTKRYSOQ-BQNPNJPQSA-N. The full InChI is InChI=1S/C37H37Cl2N3O6/c1-45-31-12-11-25(18-33(31)46-2)32(19-28-29(38)20-40-21-30(28)39)47-36(43)26-9-6-10-27(17-26)41-35(24-7-4-3-5-8-24)37(44)48-34-22-42-15-13-23(34)14-16-42/h3-12,17-18,20-21,23,32,34-35,41H,13-16,19,22H2,1-2H3/t32-,34?,35?/m0/s1.

What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate?

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate has a molecular weight of 690.62 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 3-[[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]amino]benzoate is sourced from PubChem (CID 90192472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).