[(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate

C47H54N4O7 — CID 129211035

About [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate

[(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate (PubChem CID 129211035) has the molecular formula C47H54N4O7 and a molecular weight of 786.97 g/mol. Its IUPAC name is [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

• Compound Name: [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate
• PubChem CID: 129211035
• Molecular Formula: C47H54N4O7
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.40
• IUPAC Name: [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate
• SMILES: O=C(O[C@H]1CN2CCCC1CC2)C1(NCc2cccc(OCc3cccc(OCCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c3)c2)CCc2ccccc21
• InChI: InChI=1S/C47H54N4O7/c52-41-17-15-38(39-16-18-44(54)50-45(39)41)42(53)29-48-22-3-4-25-56-36-12-6-9-33(27-36)31-57-37-13-5-8-32(26-37)28-49-47(21-19-34-10-1-2-14-40(34)47)46(55)58-43-30-51-23-7-11-35(43)20-24-51/h1-2,5-6,8-10,12-18,26-27,35,42-43,48-49,52-53H,3-4,7,11,19-25,28-31H2,(H,50,54)/t35?,42-,43-,47?/m0/s1
• InChIKey: FSZFPAOTGGIYRQ-UCCJDOPXSA-N
• XLogP: 6.25
• TPSA: 145.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

The IUPAC name of [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate (CID 129211035) is [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate.

What is the SMILES notation for [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

The canonical SMILES for [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate is O=C(O[C@H]1CN2CCCC1CC2)C1(NCc2cccc(OCc3cccc(OCCCCNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)c3)c2)CCc2ccccc21.

What is the InChIKey of [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

The InChIKey is FSZFPAOTGGIYRQ-UCCJDOPXSA-N. The full InChI is InChI=1S/C47H54N4O7/c52-41-17-15-38(39-16-18-44(54)50-45(39)41)42(53)29-48-22-3-4-25-56-36-12-6-9-33(27-36)31-57-37-13-5-8-32(26-37)28-49-47(21-19-34-10-1-2-14-40(34)47)46(55)58-43-30-51-23-7-11-35(43)20-24-51/h1-2,5-6,8-10,12-18,26-27,35,42-43,48-49,52-53H,3-4,7,11,19-25,28-31H2,(H,50,54)/t35?,42-,43-,47?/m0/s1.

What are the key properties of [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate?

[(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 786.97 g/mol, XLogP of 6.25, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 129211035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).