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

C41H52N3O6+ — CID 153222683

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

5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 153222683) has the molecular formula C41H52N3O6+ and a molecular weight of 682.88 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 153222683
• Molecular Formula: C41H52N3O6+
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.39
• IUPAC Name: 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: O=c1ccc2c([C@@H](O)CNCCc3ccc(OCC[N+]45CCC(CC4)[C@@H](OCC(O)(c4ccccc4)C4CCCC4)C5)cc3)ccc(O)c2[nH]1
• InChI: InChI=1S/C41H51N3O6/c45-36-16-14-34(35-15-17-39(47)43-40(35)36)37(46)26-42-21-18-29-10-12-33(13-11-29)49-25-24-44-22-19-30(20-23-44)38(27-44)50-28-41(48,32-8-4-5-9-32)31-6-2-1-3-7-31/h1-3,6-7,10-17,30,32,37-38,42,46,48H,4-5,8-9,18-28H2,(H-,43,45,47)/p+1/t30?,37-,38-,41?,44?/m0/s1
• InChIKey: WNZIVGLCAQORIK-BVLNFRMMSA-O
• XLogP: 5.18
• TPSA: 124.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	5.18
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-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 153222683) is 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

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

The canonical SMILES for 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCCc3ccc(OCC[N+]45CCC(CC4)[C@@H](OCC(O)(c4ccccc4)C4CCCC4)C5)cc3)ccc(O)c2[nH]1.

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

The InChIKey is WNZIVGLCAQORIK-BVLNFRMMSA-O. The full InChI is InChI=1S/C41H51N3O6/c45-36-16-14-34(35-15-17-39(47)43-40(35)36)37(46)26-42-21-18-29-10-12-33(13-11-29)49-25-24-44-22-19-30(20-23-44)38(27-44)50-28-41(48,32-8-4-5-9-32)31-6-2-1-3-7-31/h1-3,6-7,10-17,30,32,37-38,42,46,48H,4-5,8-9,18-28H2,(H-,43,45,47)/p+1/t30?,37-,38-,41?,44?/m0/s1.

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

5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 682.88 g/mol, XLogP of 5.18, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[2-[4-[2-[(3R)-3-(2-cyclopentyl-2-hydroxy-2-phenylethoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 153222683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).