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

C39H50N3O6+ — CID 149454469

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

5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 149454469) has the molecular formula C39H50N3O6+ and a molecular weight of 656.84 g/mol. Its IUPAC name is 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• PubChem CID: 149454469
• Molecular Formula: C39H50N3O6+
• Molecular Weight: 656.84 g/mol
• Exact Mass: 656.37
• IUPAC Name: 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
• SMILES: O=c1ccc2c([C@@H](O)CNCc3ccc(OCCC[N+]45CCC(CC4)[C@@H](OCC(c4ccco4)C4CCCC4)C5)cc3)ccc(O)c2[nH]1
• InChI: InChI=1S/C39H49N3O6/c43-34-14-12-31(32-13-15-38(45)41-39(32)34)35(44)24-40-23-27-8-10-30(11-9-27)46-22-4-18-42-19-16-29(17-20-42)37(25-42)48-26-33(28-5-1-2-6-28)36-7-3-21-47-36/h3,7-15,21,28-29,33,35,37,40,44H,1-2,4-6,16-20,22-26H2,(H-,41,43,45)/p+1/t29?,33?,35-,37-,42?/m0/s1
• InChIKey: QOHWBBHGJKBBQC-VDIQJZQUSA-O
• XLogP: 6.02
• TPSA: 116.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.84
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
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-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 149454469) is 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

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

The canonical SMILES for 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is O=c1ccc2c([C@@H](O)CNCc3ccc(OCCC[N+]45CCC(CC4)[C@@H](OCC(c4ccco4)C4CCCC4)C5)cc3)ccc(O)c2[nH]1.

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

The InChIKey is QOHWBBHGJKBBQC-VDIQJZQUSA-O. The full InChI is InChI=1S/C39H49N3O6/c43-34-14-12-31(32-13-15-38(45)41-39(32)34)35(44)24-40-23-27-8-10-30(11-9-27)46-22-4-18-42-19-16-29(17-20-42)37(25-42)48-26-33(28-5-1-2-6-28)36-7-3-21-47-36/h3,7-15,21,28-29,33,35,37,40,44H,1-2,4-6,16-20,22-26H2,(H-,41,43,45)/p+1/t29?,33?,35-,37-,42?/m0/s1.

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

5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 656.84 g/mol, XLogP of 6.02, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[[4-[3-[(3R)-3-[2-cyclopentyl-2-(furan-2-yl)ethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 149454469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).