[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate

C41H43FN4O6 — CID 71093347

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate (PubChem CID 71093347) has the molecular formula C41H43FN4O6 and a molecular weight of 706.82 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate
• PubChem CID: 71093347
• Molecular Formula: C41H43FN4O6
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate
• SMILES: O=C(NC(c1cccc(F)c1)c1cccc(OCc2cccc(CCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C41H43FN4O6/c42-31-8-2-6-29(21-31)39(45-41(50)52-37-24-46-18-15-28(37)16-19-46)30-7-3-9-32(22-30)51-25-27-5-1-4-26(20-27)14-17-43-23-36(48)33-10-12-35(47)40-34(33)11-13-38(49)44-40/h1-13,20-22,28,36-37,39,43,47-48H,14-19,23-25H2,(H,44,49)(H,45,50)/t36-,37+,39?/m1/s1
• InChIKey: FPKZHNZMUJLJTG-ZPFPLYDCSA-N
• XLogP: 5.73
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate (CID 71093347) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate is O=C(NC(c1cccc(F)c1)c1cccc(OCc2cccc(CCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate?

The InChIKey is FPKZHNZMUJLJTG-ZPFPLYDCSA-N. The full InChI is InChI=1S/C41H43FN4O6/c42-31-8-2-6-29(21-31)39(45-41(50)52-37-24-46-18-15-28(37)16-19-46)30-7-3-9-32(22-30)51-25-27-5-1-4-26(20-27)14-17-43-23-36(48)33-10-12-35(47)40-34(33)11-13-38(49)44-40/h1-13,20-22,28,36-37,39,43,47-48H,14-19,23-25H2,(H,44,49)(H,45,50)/t36-,37+,39?/m1/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate has a molecular weight of 706.82 g/mol, XLogP of 5.73, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)-[3-[[3-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 71093347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).