[(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid

C40H50N4O6 — CID 71256746

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

[(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid (PubChem CID 71256746) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid
• PubChem CID: 71256746
• Molecular Formula: C40H50N4O6
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.37
• IUPAC Name: [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid
• SMILES: O=C(O)N(c1cccc(OCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@@H](c1ccccc1)C1CN2CCC1CC2
• InChI: InChI=1S/C40H50N4O6/c45-35-17-15-32(33-16-18-37(47)42-38(33)35)36(46)26-41-21-8-3-1-2-4-9-24-50-31-14-10-13-30(25-31)44(40(48)49)39(29-11-6-5-7-12-29)34-27-43-22-19-28(34)20-23-43/h5-7,10-18,25,28,34,36,39,41,45-46H,1-4,8-9,19-24,26-27H2,(H,42,47)(H,48,49)/t34?,36-,39-/m0/s1
• InChIKey: ODOIAAPUWROOLL-JHXDHVPTSA-N
• XLogP: 6.84
• TPSA: 138.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	6.84
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 [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid?

The IUPAC name of [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid (CID 71256746) is [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid.

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

The canonical SMILES for [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid is O=C(O)N(c1cccc(OCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)[C@@H](c1ccccc1)C1CN2CCC1CC2.

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

The InChIKey is ODOIAAPUWROOLL-JHXDHVPTSA-N. The full InChI is InChI=1S/C40H50N4O6/c45-35-17-15-32(33-16-18-37(47)42-38(33)35)36(46)26-41-21-8-3-1-2-4-9-24-50-31-14-10-13-30(25-31)44(40(48)49)39(29-11-6-5-7-12-29)34-27-43-22-19-28(34)20-23-43/h5-7,10-18,25,28,34,36,39,41,45-46H,1-4,8-9,19-24,26-27H2,(H,42,47)(H,48,49)/t34?,36-,39-/m0/s1.

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

[(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid has a molecular weight of 682.86 g/mol, XLogP of 6.84, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-1-azabicyclo[2.2.2]octan-3-yl(phenyl)methyl]-[3-[8-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octoxy]phenyl]carbamic acid is sourced from PubChem (CID 71256746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).