[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide

C40H41Cl2F2N3O8 — CID 160820400

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide (PubChem CID 160820400) has the molecular formula C40H41Cl2F2N3O8 and a molecular weight of 800.68 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide
• PubChem CID: 160820400
• Molecular Formula: C40H41Cl2F2N3O8
• Molecular Weight: 800.68 g/mol
• Exact Mass: 799.22
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2O)c1.[OH-]
• InChI: InChI=1S/C40H39Cl2F2N3O7.H2O/c41-30-19-45-20-31(42)29(30)18-35(27-10-11-34(53-39(43)44)36(17-27)51-23-24-8-9-24)52-38(49)28-5-3-4-25(16-28)21-47(32-6-1-2-7-33(32)48)40(50)54-37-22-46-14-12-26(37)13-15-46;/h1-7,10-11,16-17,19-20,24,26,35,37,39,48H,8-9,12-15,18,21-23H2;1H2/t35-,37-;/m0./s1
• InChIKey: DJEIPOGAKODCKN-YHOGBWIGSA-N
• XLogP: 8.10
• TPSA: 141.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.68
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide (CID 160820400) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2O)c1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide?

The InChIKey is DJEIPOGAKODCKN-YHOGBWIGSA-N. The full InChI is InChI=1S/C40H39Cl2F2N3O7.H2O/c41-30-19-45-20-31(42)29(30)18-35(27-10-11-34(53-39(43)44)36(17-27)51-23-24-8-9-24)52-38(49)28-5-3-4-25(16-28)21-47(32-6-1-2-7-33(32)48)40(50)54-37-22-46-14-12-26(37)13-15-46;/h1-7,10-11,16-17,19-20,24,26,35,37,39,48H,8-9,12-15,18,21-23H2;1H2/t35-,37-;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide has a molecular weight of 800.68 g/mol, XLogP of 8.10, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-hydroxyanilino]methyl]benzoate hydroxide is sourced from PubChem (CID 160820400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).