[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide

C53H55Cl2F2N3O9 — CID 158956959

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide (PubChem CID 158956959) has the molecular formula C53H55Cl2F2N3O9 and a molecular weight of 986.94 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide
• PubChem CID: 158956959
• Molecular Formula: C53H55Cl2F2N3O9
• Molecular Weight: 986.94 g/mol
• Exact Mass: 985.33
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide
• SMILES: O=C(C[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCC[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2)c1)O[C@H]1CN2CCC1CC2.[OH-]
• InChI: InChI=1S/C53H53Cl2F2N3O8.H2O/c54-43-28-58-29-44(55)42(43)26-47(39-17-18-46(68-53(56)57)48(25-39)65-32-33-11-12-33)67-52(63)45-10-5-21-60(45)51(62)37-15-13-34(14-16-37)31-64-40-9-4-8-38(24-40)41(35-6-2-1-3-7-35)27-50(61)66-49-30-59-22-19-36(49)20-23-59;/h1-4,6-9,13-18,24-25,28-29,33,36,41,45,47,49,53H,5,10-12,19-23,26-27,30-32H2;1H2/t41-,45-,47-,49-;/m0./s1
• InChIKey: UENJSFFTXCRTQS-XWTZIGIJSA-N
• XLogP: 9.89
• TPSA: 147.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.94
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide (CID 158956959) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide is O=C(C[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N3CCC[C@H]3C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)cc2)c1)O[C@H]1CN2CCC1CC2.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide?

The InChIKey is UENJSFFTXCRTQS-XWTZIGIJSA-N. The full InChI is InChI=1S/C53H53Cl2F2N3O8.H2O/c54-43-28-58-29-44(55)42(43)26-47(39-17-18-46(68-53(56)57)48(25-39)65-32-33-11-12-33)67-52(63)45-10-5-21-60(45)51(62)37-15-13-34(14-16-37)31-64-40-9-4-8-38(24-40)41(35-6-2-1-3-7-35)27-50(61)66-49-30-59-22-19-36(49)20-23-59;/h1-4,6-9,13-18,24-25,28-29,33,36,41,45,47,49,53H,5,10-12,19-23,26-27,30-32H2;1H2/t41-,45-,47-,49-;/m0./s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide has a molecular weight of 986.94 g/mol, XLogP of 9.89, 19 rotatable bonds, 0 hydrogen bond donors, and 10 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] (2S)-1-[4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylate hydroxide is sourced from PubChem (CID 158956959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).