[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide

C41H42Cl2F2N4O8 — CID 161483883

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide (PubChem CID 161483883) has the molecular formula C41H42Cl2F2N4O8 and a molecular weight of 827.71 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide
• PubChem CID: 161483883
• Molecular Formula: C41H42Cl2F2N4O8
• Molecular Weight: 827.71 g/mol
• Exact Mass: 826.23
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide
• SMILES: NC(=O)c1cc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.[OH-]
• InChI: InChI=1S/C41H40Cl2F2N4O7.H2O/c42-31-19-47-20-32(43)30(31)18-34(26-8-9-33(56-41(44)45)35(17-26)53-22-23-6-7-23)54-39(51)28-14-27(38(46)50)15-29(16-28)48-37(25-4-2-1-3-5-25)40(52)55-36-21-49-12-10-24(36)11-13-49;/h1-5,8-9,14-17,19-20,23-24,34,36-37,41,48H,6-7,10-13,18,21-22H2,(H2,46,50);1H2/t34-,36-,37?;/m0./s1
• InChIKey: CFCWJSJFAYTTEO-MZMRBNNZSA-N
• XLogP: 7.05
• TPSA: 173.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.71
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
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] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide (CID 161483883) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide is NC(=O)c1cc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.[OH-].

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide?

The InChIKey is CFCWJSJFAYTTEO-MZMRBNNZSA-N. The full InChI is InChI=1S/C41H40Cl2F2N4O7.H2O/c42-31-19-47-20-32(43)30(31)18-34(26-8-9-33(56-41(44)45)35(17-26)53-22-23-6-7-23)54-39(51)28-14-27(38(46)50)15-29(16-28)48-37(25-4-2-1-3-5-25)40(52)55-36-21-49-12-10-24(36)11-13-49;/h1-5,8-9,14-17,19-20,23-24,34,36-37,41,48H,6-7,10-13,18,21-22H2,(H2,46,50);1H2/t34-,36-,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-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide has a molecular weight of 827.71 g/mol, XLogP of 7.05, 16 rotatable bonds, 2 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] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-5-carbamoylbenzoate hydroxide is sourced from PubChem (CID 161483883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).