[(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C29H37N4O4S+ — CID 44555688

About [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

[(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 44555688) has the molecular formula C29H37N4O4S+ and a molecular weight of 537.71 g/mol. Its IUPAC name is [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
• PubChem CID: 44555688
• Molecular Formula: C29H37N4O4S+
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.25
• IUPAC Name: [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
• SMILES: COc1ccc(-c2noc(C[N+]34CCC(CC3)[C@@H](OC(=O)C(C)(c3cccs3)N3CCCCC3)C4)n2)cc1
• InChI: InChI=1S/C29H37N4O4S/c1-29(25-7-6-18-38-25,32-14-4-3-5-15-32)28(34)36-24-19-33(16-12-21(24)13-17-33)20-26-30-27(31-37-26)22-8-10-23(35-2)11-9-22/h6-11,18,21,24H,3-5,12-17,19-20H2,1-2H3/q+1/t21?,24-,29?,33?/m0/s1
• InChIKey: BYTRUSVCJRROHI-DFLUYHMSSA-N
• XLogP: 4.86
• TPSA: 77.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

The IUPAC name of [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 44555688) is [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

What is the SMILES notation for [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

The canonical SMILES for [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is COc1ccc(-c2noc(C[N+]34CCC(CC3)[C@@H](OC(=O)C(C)(c3cccs3)N3CCCCC3)C4)n2)cc1.

What is the InChIKey of [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

The InChIKey is BYTRUSVCJRROHI-DFLUYHMSSA-N. The full InChI is InChI=1S/C29H37N4O4S/c1-29(25-7-6-18-38-25,32-14-4-3-5-15-32)28(34)36-24-19-33(16-12-21(24)13-17-33)20-26-30-27(31-37-26)22-8-10-23(35-2)11-9-22/h6-11,18,21,24H,3-5,12-17,19-20H2,1-2H3/q+1/t21?,24-,29?,33?/m0/s1.

What are the key properties of [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?

[(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 537.71 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 44555688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).