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

C42H54BrN3O6 — CID 159706406

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

5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (PubChem CID 159706406) has the molecular formula C42H54BrN3O6 and a molecular weight of 776.81 g/mol. Its IUPAC name is 5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

Molecular Properties

• Compound Name: 5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• PubChem CID: 159706406
• Molecular Formula: C42H54BrN3O6
• Molecular Weight: 776.81 g/mol
• Exact Mass: 775.32
• IUPAC Name: 5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• SMILES: CC(NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.[Br-]
• InChI: InChI=1S/C42H53N3O6.BrH/c1-29(43-26-38(47)35-16-18-37(46)41-36(35)17-19-40(48)44-41)30-12-14-34(15-13-30)50-25-7-22-45-23-20-31(21-24-45)39(27-45)51-28-42(49,33-10-5-6-11-33)32-8-3-2-4-9-32;/h2-4,8-9,12-19,29,31,33,38-39,43,47,49H,5-7,10-11,20-28H2,1H3,(H-,44,46,48);1H/t29?,31?,38-,39-,42+,45?;/m0./s1
• InChIKey: GSZBFQJGTKFHNN-MLTYYPEESA-N
• XLogP: 3.09
• TPSA: 124.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.81
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (CID 159706406) is 5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

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

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

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

The InChIKey is GSZBFQJGTKFHNN-MLTYYPEESA-N. The full InChI is InChI=1S/C42H53N3O6.BrH/c1-29(43-26-38(47)35-16-18-37(46)41-36(35)17-19-40(48)44-41)30-12-14-34(15-13-30)50-25-7-22-45-23-20-31(21-24-45)39(27-45)51-28-42(49,33-10-5-6-11-33)32-8-3-2-4-9-32;/h2-4,8-9,12-19,29,31,33,38-39,43,47,49H,5-7,10-11,20-28H2,1H3,(H-,44,46,48);1H/t29?,31?,38-,39-,42+,45?;/m0./s1.

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

5-[(1R)-2-[1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide has a molecular weight of 776.81 g/mol, XLogP of 3.09, 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-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is sourced from PubChem (CID 159706406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).