1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid

C42H46N4O6 — CID 118513067

About 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid (PubChem CID 118513067) has the molecular formula C42H46N4O6 and a molecular weight of 702.85 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
• PubChem CID: 118513067
• Molecular Formula: C42H46N4O6
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.34
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
• SMILES: O=C(O)N(c1cc(CCCOc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)ccc1-c1ccccc1)C1CN2CCC1CC2
• InChI: InChI=1S/C42H46N4O6/c47-38-15-13-34(35-14-16-40(49)44-41(35)38)39(48)26-43-20-17-29-6-4-10-32(24-29)52-23-5-7-28-11-12-33(30-8-2-1-3-9-30)36(25-28)46(42(50)51)37-27-45-21-18-31(37)19-22-45/h1-4,6,8-16,24-25,31,37,39,43,47-48H,5,7,17-23,26-27H2,(H,44,49)(H,50,51)/t37?,39-/m0/s1
• InChIKey: ONDPYOFWPBNHQG-ZJOZMMEXSA-N
• XLogP: 6.36
• TPSA: 138.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid (CID 118513067) is 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid is O=C(O)N(c1cc(CCCOc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)ccc1-c1ccccc1)C1CN2CCC1CC2.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

The InChIKey is ONDPYOFWPBNHQG-ZJOZMMEXSA-N. The full InChI is InChI=1S/C42H46N4O6/c47-38-15-13-34(35-14-16-40(49)44-41(35)38)39(48)26-43-20-17-29-6-4-10-32(24-29)52-23-5-7-28-11-12-33(30-8-2-1-3-9-30)36(25-28)46(42(50)51)37-27-45-21-18-31(37)19-22-45/h1-4,6,8-16,24-25,31,37,39,43,47-48H,5,7,17-23,26-27H2,(H,44,49)(H,50,51)/t37?,39-/m0/s1.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid?

1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid has a molecular weight of 702.85 g/mol, XLogP of 6.36, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl-[5-[3-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).