[(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-phenylacetate hydroxide

C42H45Cl2F2N3O7 — CID 162338810

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-phenylacetate 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-phenylacetate hydroxide (PubChem CID 162338810) has the molecular formula C42H45Cl2F2N3O7 and a molecular weight of 812.74 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-phenylacetate 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-phenylacetate hydroxide
• PubChem CID: 162338810
• Molecular Formula: C42H45Cl2F2N3O7
• Molecular Weight: 812.74 g/mol
• Exact Mass: 811.26
• 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-phenylacetate hydroxide
• SMILES: O=C(Cc1ccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.[OH-]
• InChI: InChI=1S/C42H43Cl2F2N3O6.H2O/c43-33-22-47-23-34(44)32(33)20-36(31-12-13-35(55-42(45)46)37(19-31)52-25-28-10-11-28)53-39(50)18-26-6-8-27(9-7-26)21-48-40(30-4-2-1-3-5-30)41(51)54-38-24-49-16-14-29(38)15-17-49;/h1-9,12-13,19,22-23,28-29,36,38,40,42,48H,10-11,14-18,20-21,24-25H2;1H2/t36-,38-,40?;/m0./s1
• InChIKey: JPTCNCVDGQSRPQ-HNLTXLRGSA-N
• XLogP: 7.56
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.74
LogP ≤ 5	7.56
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-phenylacetate 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-phenylacetate hydroxide (CID 162338810) 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-phenylacetate 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-phenylacetate 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-phenylacetate hydroxide is O=C(Cc1ccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)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-phenylacetate hydroxide?

The InChIKey is JPTCNCVDGQSRPQ-HNLTXLRGSA-N. The full InChI is InChI=1S/C42H43Cl2F2N3O6.H2O/c43-33-22-47-23-34(44)32(33)20-36(31-12-13-35(55-42(45)46)37(19-31)52-25-28-10-11-28)53-39(50)18-26-6-8-27(9-7-26)21-48-40(30-4-2-1-3-5-30)41(51)54-38-24-49-16-14-29(38)15-17-49;/h1-9,12-13,19,22-23,28-29,36,38,40,42,48H,10-11,14-18,20-21,24-25H2;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-phenylacetate 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-phenylacetate hydroxide has a molecular weight of 812.74 g/mol, XLogP of 7.56, 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-phenylacetate hydroxide is sourced from PubChem (CID 162338810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).