1-azabicyclo[2.2.2]octan-3-yl-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-4-methylphenyl]-phenylmethyl]carbamic acid

C42H54N4O6 — CID 71256714

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]-4-methylphenyl]-phenylmethyl]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]-4-methylphenyl]-phenylmethyl]carbamic acid (PubChem CID 71256714) 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]-4-methylphenyl]-phenylmethyl]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]-4-methylphenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71256714
• 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]-4-methylphenyl]-phenylmethyl]carbamic acid
• SMILES: Cc1ccc(C(c2ccccc2)N(C(=O)O)C2CN3CCC2CC3)cc1OCCCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C42H54N4O6/c1-29-14-15-32(41(31-12-8-7-9-13-31)46(42(50)51)35-28-45-23-20-30(35)21-24-45)26-38(29)52-25-11-6-4-2-3-5-10-22-43-27-37(48)33-16-18-36(47)40-34(33)17-19-39(49)44-40/h7-9,12-19,26,30,35,37,41,43,47-48H,2-6,10-11,20-25,27-28H2,1H3,(H,44,49)(H,50,51)
• InChIKey: VKLWMLKTMJLXRL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 138.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.92
LogP ≤ 5	7.14
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-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-4-methylphenyl]-phenylmethyl]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]-4-methylphenyl]-phenylmethyl]carbamic acid (CID 71256714) 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]-4-methylphenyl]-phenylmethyl]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]-4-methylphenyl]-phenylmethyl]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]-4-methylphenyl]-phenylmethyl]carbamic acid is Cc1ccc(C(c2ccccc2)N(C(=O)O)C2CN3CCC2CC3)cc1OCCCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

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]-4-methylphenyl]-phenylmethyl]carbamic acid?

The InChIKey is VKLWMLKTMJLXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-29-14-15-32(41(31-12-8-7-9-13-31)46(42(50)51)35-28-45-23-20-30(35)21-24-45)26-38(29)52-25-11-6-4-2-3-5-10-22-43-27-37(48)33-16-18-36(47)40-34(33)17-19-39(49)44-40/h7-9,12-19,26,30,35,37,41,43,47-48H,2-6,10-11,20-25,27-28H2,1H3,(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]-4-methylphenyl]-phenylmethyl]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]-4-methylphenyl]-phenylmethyl]carbamic acid has a molecular weight of 710.92 g/mol, XLogP of 7.14, 18 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-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-4-methylphenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71256714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).