[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

C43H48ClF2N5O8 — CID 139450521

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 139450521) has the molecular formula C43H48ClF2N5O8 and a molecular weight of 836.33 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 139450521
• Molecular Formula: C43H48ClF2N5O8
• Molecular Weight: 836.33 g/mol
• Exact Mass: 835.32
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: COc1cc(NC(=O)OCCCc2ccc(-c3ccccc3)c(N(C(=O)O)[C@H]3CN4CCC3CC4)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.F.F
• InChI: InChI=1S/C43H46ClN5O8.2FH/c1-56-39-22-34(33(44)21-29(39)23-45-24-38(51)31-11-13-37(50)41-32(31)12-14-40(52)47-41)46-42(53)57-19-5-6-26-9-10-30(27-7-3-2-4-8-27)35(20-26)49(43(54)55)36-25-48-17-15-28(36)16-18-48;;/h2-4,7-14,20-22,28,36,38,45,50-51H,5-6,15-19,23-25H2,1H3,(H,46,53)(H,47,52)(H,54,55);2*1H/t36-,38?;;/m0../s1
• InChIKey: NIQVZPLZGMDCNL-RBNLOZPASA-N
• XLogP: 7.45
• TPSA: 176.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.33
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 139450521) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is COc1cc(NC(=O)OCCCc2ccc(-c3ccccc3)c(N(C(=O)O)[C@H]3CN4CCC3CC4)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.F.F.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

The InChIKey is NIQVZPLZGMDCNL-RBNLOZPASA-N. The full InChI is InChI=1S/C43H46ClN5O8.2FH/c1-56-39-22-34(33(44)21-29(39)23-45-24-38(51)31-11-13-37(50)41-32(31)12-14-40(52)47-41)46-42(53)57-19-5-6-26-9-10-30(27-7-3-2-4-8-27)35(20-26)49(43(54)55)36-25-48-17-15-28(36)16-18-48;;/h2-4,7-14,20-22,28,36,38,45,50-51H,5-6,15-19,23-25H2,1H3,(H,46,53)(H,47,52)(H,54,55);2*1H/t36-,38?;;/m0../s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 836.33 g/mol, XLogP of 7.45, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyphenyl]carbamoyloxy]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 139450521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).