5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide

C43H56BrN3O6 — CID 158510651

About 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide

5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (PubChem CID 158510651) has the molecular formula C43H56BrN3O6 and a molecular weight of 790.84 g/mol. Its IUPAC name is 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• PubChem CID: 158510651
• Molecular Formula: C43H56BrN3O6
• Molecular Weight: 790.84 g/mol
• Exact Mass: 789.34
• IUPAC Name: 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• SMILES: CC(C)(Cc1ccc(OCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.[Br-]
• InChI: InChI=1S/C43H55N3O6.BrH/c1-42(2,44-27-38(48)35-16-18-37(47)41-36(35)17-19-40(49)45-41)26-30-12-14-34(15-13-30)51-25-24-46-22-20-31(21-23-46)39(28-46)52-29-43(50,33-10-6-7-11-33)32-8-4-3-5-9-32;/h3-5,8-9,12-19,31,33,38-39,44,48,50H,6-7,10-11,20-29H2,1-2H3,(H-,45,47,49);1H/t31?,38-,39-,43+,46?;/m0./s1
• InChIKey: SPFQKKKOPQEXGS-OZFGBIPNSA-N
• XLogP: 2.96
• TPSA: 124.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.84
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

The IUPAC name of 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (CID 158510651) is 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

What is the SMILES notation for 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

The canonical SMILES for 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is CC(C)(Cc1ccc(OCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.[Br-].

What is the InChIKey of 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

The InChIKey is SPFQKKKOPQEXGS-OZFGBIPNSA-N. The full InChI is InChI=1S/C43H55N3O6.BrH/c1-42(2,44-27-38(48)35-16-18-37(47)41-36(35)17-19-40(49)45-41)26-30-12-14-34(15-13-30)51-25-24-46-22-20-31(21-23-46)39(28-46)52-29-43(50,33-10-6-7-11-33)32-8-4-3-5-9-32;/h3-5,8-9,12-19,31,33,38-39,44,48,50H,6-7,10-11,20-29H2,1-2H3,(H-,45,47,49);1H/t31?,38-,39-,43+,46?;/m0./s1.

What are the key properties of 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide?

5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide has a molecular weight of 790.84 g/mol, XLogP of 2.96, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is sourced from PubChem (CID 158510651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).