[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride

C43H50F2N4O6 — CID 144649222

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride (PubChem CID 144649222) has the molecular formula C43H50F2N4O6 and a molecular weight of 756.89 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride
• PubChem CID: 144649222
• Molecular Formula: C43H50F2N4O6
• Molecular Weight: 756.89 g/mol
• Exact Mass: 756.37
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride
• SMILES: F.F.O=C(Nc1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C43H48N4O6.2FH/c48-38-17-15-35(36-16-18-41(50)46-42(36)38)39(49)27-44-22-19-29-9-12-33(13-10-29)52-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)45-43(51)53-40-28-47-23-20-32(40)21-24-47;;/h1-3,7-18,26,32,39-40,44,48-49H,4-6,19-25,27-28H2,(H,45,51)(H,46,50);2*1H/t39-,40-;;/m0../s1
• InChIKey: FZNOBFDVPBRSRY-JCOCAYRXSA-N
• XLogP: 7.12
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.89
LogP ≤ 5	7.12
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-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride (CID 144649222) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride is F.F.O=C(Nc1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride?

The InChIKey is FZNOBFDVPBRSRY-JCOCAYRXSA-N. The full InChI is InChI=1S/C43H48N4O6.2FH/c48-38-17-15-35(36-16-18-41(50)46-42(36)38)39(49)27-44-22-19-29-9-12-33(13-10-29)52-25-5-4-6-30-11-14-34(31-7-2-1-3-8-31)37(26-30)45-43(51)53-40-28-47-23-20-32(40)21-24-47;;/h1-3,7-18,26,32,39-40,44,48-49H,4-6,19-25,27-28H2,(H,45,51)(H,46,50);2*1H/t39-,40-;;/m0../s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride has a molecular weight of 756.89 g/mol, XLogP of 7.12, 15 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-[5-[4-[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]butyl]-2-phenylphenyl]carbamate;dihydrofluoride is sourced from PubChem (CID 144649222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).