1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

C44H49N5O7 — CID 71257111

About 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 71257111) has the molecular formula C44H49N5O7 and a molecular weight of 759.90 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71257111
• Molecular Formula: C44H49N5O7
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.36
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid
• SMILES: CN(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(C(c3ccccc3)N(C(=O)O)C3CN4CCC3CC4)c2)cc1
• InChI: InChI=1S/C44H49N5O7/c1-47(22-6-21-45-26-39(51)35-15-17-38(50)41-36(35)16-18-40(52)46-41)43(53)32-13-11-29(12-14-32)28-56-34-10-5-9-33(25-34)42(31-7-3-2-4-8-31)49(44(54)55)37-27-48-23-19-30(37)20-24-48/h2-5,7-18,25,30,37,39,42,45,50-51H,6,19-24,26-28H2,1H3,(H,46,52)(H,54,55)
• InChIKey: JNPHZEYGYQBVGP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 158.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	5.76
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 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 71257111) is 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is CN(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(C(c3ccccc3)N(C(=O)O)C3CN4CCC3CC4)c2)cc1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

The InChIKey is JNPHZEYGYQBVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N5O7/c1-47(22-6-21-45-26-39(51)35-15-17-38(50)41-36(35)16-18-40(52)46-41)43(53)32-13-11-29(12-14-32)28-56-34-10-5-9-33(25-34)42(31-7-3-2-4-8-31)49(44(54)55)37-27-48-23-19-30(37)20-24-48/h2-5,7-18,25,30,37,39,42,45,50-51H,6,19-24,26-28H2,1H3,(H,46,52)(H,54,55).

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid?

1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 759.90 g/mol, XLogP of 5.76, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl-[[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-methylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71257111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).