[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide

C42H44Cl2F3N3O7 — CID 162319445

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide (PubChem CID 162319445) has the molecular formula C42H44Cl2F3N3O7 and a molecular weight of 830.73 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide
• PubChem CID: 162319445
• Molecular Formula: C42H44Cl2F3N3O7
• Molecular Weight: 830.73 g/mol
• Exact Mass: 829.25
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide
• SMILES: O=C(Cc1ccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-]
• InChI: InChI=1S/C42H42Cl2F3N3O6.H2O/c43-32-21-48-22-33(44)31(32)19-36(29-11-12-35(56-42(46)47)37(18-29)53-24-27-9-10-27)54-39(51)17-25-5-7-26(8-6-25)20-49-40(30-3-1-2-4-34(30)45)41(52)55-38-23-50-15-13-28(38)14-16-50;/h1-8,11-12,18,21-22,27-28,36,38,40,42,49H,9-10,13-17,19-20,23-24H2;1H2/t36-,38-,40?;/m0./s1
• InChIKey: HXDDEWGQOCESHC-HNLTXLRGSA-N
• XLogP: 7.70
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.73
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide (CID 162319445) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide is O=C(Cc1ccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2F)cc1)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-].

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide?

The InChIKey is HXDDEWGQOCESHC-HNLTXLRGSA-N. The full InChI is InChI=1S/C42H42Cl2F3N3O6.H2O/c43-32-21-48-22-33(44)31(32)19-36(29-11-12-35(56-42(46)47)37(18-29)53-24-27-9-10-27)54-39(51)17-25-5-7-26(8-6-25)20-49-40(30-3-1-2-4-34(30)45)41(52)55-38-23-50-15-13-28(38)14-16-50;/h1-8,11-12,18,21-22,27-28,36,38,40,42,49H,9-10,13-17,19-20,23-24H2;1H2/t36-,38-,40?;/m0./s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide has a molecular weight of 830.73 g/mol, XLogP of 7.70, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-(2-fluorophenyl)acetate hydroxide is sourced from PubChem (CID 162319445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).