[1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid

C42H54N4O6 — CID 71256659

About [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid

[1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid (PubChem CID 71256659) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid.

Molecular Properties

• Compound Name: [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid
• PubChem CID: 71256659
• Molecular Formula: C42H54N4O6
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.40
• IUPAC Name: [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid
• SMILES: Cc1ccccc1C(NC(=O)O)(c1cccc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C1CN2CCC1CC2
• InChI: InChI=1S/C42H54N4O6/c1-29-12-7-8-15-35(29)42(45-41(50)51,36-28-46-23-20-30(36)21-24-46)31-13-11-14-32(26-31)52-25-10-6-4-2-3-5-9-22-43-27-38(48)33-16-18-37(47)40-34(33)17-19-39(49)44-40/h7-8,11-19,26,30,36,38,43,45,47-48H,2-6,9-10,20-25,27-28H2,1H3,(H,44,49)(H,50,51)
• InChIKey: DWTKAWAFBQRRQY-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 147.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	6
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-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid?

The IUPAC name of [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid (CID 71256659) is [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid.

What is the SMILES notation for [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid?

The canonical SMILES for [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid is Cc1ccccc1C(NC(=O)O)(c1cccc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C1CN2CCC1CC2.

What is the InChIKey of [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid?

The InChIKey is DWTKAWAFBQRRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-29-12-7-8-15-35(29)42(45-41(50)51,36-28-46-23-20-30(36)21-24-46)31-13-11-14-32(26-31)52-25-10-6-4-2-3-5-9-22-43-27-38(48)33-16-18-37(47)40-34(33)17-19-39(49)44-40/h7-8,11-19,26,30,36,38,43,45,47-48H,2-6,9-10,20-25,27-28H2,1H3,(H,44,49)(H,50,51).

What are the key properties of [1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid?

[1-azabicyclo[2.2.2]octan-3-yl-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid has a molecular weight of 710.92 g/mol, XLogP of 6.83, 18 rotatable bonds, 6 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-[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamic acid is sourced from PubChem (CID 71256659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).