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

C43H56BrN3O7 — CID 161070270

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

5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (PubChem CID 161070270) has the molecular formula C43H56BrN3O7 and a molecular weight of 806.84 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

Molecular Properties

• Compound Name: 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• PubChem CID: 161070270
• Molecular Formula: C43H56BrN3O7
• Molecular Weight: 806.84 g/mol
• Exact Mass: 805.33
• IUPAC Name: 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide
• SMILES: O=c1ccc2c([C@@H](O)CNCCOCc3ccc(COCC[N+]45CCC(CC4)[C@@H](OC[C@@](O)(c4ccccc4)C4CCCC4)C5)cc3)ccc(O)c2[nH]1.[Br-]
• InChI: InChI=1S/C43H55N3O7.BrH/c47-38-16-14-36(37-15-17-41(49)45-42(37)38)39(48)26-44-20-24-51-28-31-10-12-32(13-11-31)29-52-25-23-46-21-18-33(19-22-46)40(27-46)53-30-43(50,35-8-4-5-9-35)34-6-2-1-3-7-34;/h1-3,6-7,10-17,33,35,39-40,44,48,50H,4-5,8-9,18-30H2,(H-,45,47,49);1H/t33?,39-,40-,43+,46?;/m0./s1
• InChIKey: SZQJWHNAXIVISG-RNOYAUHISA-N
• XLogP: 2.30
• TPSA: 133.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.84
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide (CID 161070270) is 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide.

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

The canonical SMILES for 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is O=c1ccc2c([C@@H](O)CNCCOCc3ccc(COCC[N+]45CCC(CC4)[C@@H](OC[C@@](O)(c4ccccc4)C4CCCC4)C5)cc3)ccc(O)c2[nH]1.[Br-].

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

The InChIKey is SZQJWHNAXIVISG-RNOYAUHISA-N. The full InChI is InChI=1S/C43H55N3O7.BrH/c47-38-16-14-36(37-15-17-41(49)45-42(37)38)39(48)26-44-20-24-51-28-31-10-12-32(13-11-31)29-52-25-23-46-21-18-33(19-22-46)40(27-46)53-30-43(50,35-8-4-5-9-35)34-6-2-1-3-7-34;/h1-3,6-7,10-17,33,35,39-40,44,48,50H,4-5,8-9,18-30H2,(H-,45,47,49);1H/t33?,39-,40-,43+,46?;/m0./s1.

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

5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide has a molecular weight of 806.84 g/mol, XLogP of 2.30, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one bromide is sourced from PubChem (CID 161070270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).