[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide

C23H29BrN4O4S — CID 67537555

About [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide

[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide (PubChem CID 67537555) has the molecular formula C23H29BrN4O4S and a molecular weight of 537.48 g/mol. Its IUPAC name is [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide.

Molecular Properties

• Compound Name: [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide
• PubChem CID: 67537555
• Molecular Formula: C23H29BrN4O4S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.11
• IUPAC Name: [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide
• SMILES: O=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@](O)(c1ccsc1)C1CCCC1.[Br-]
• InChI: InChI=1S/C23H28N4O4S.BrH/c28-21(23(30,17-4-1-2-5-17)18-9-13-32-15-18)31-19-14-27(11-7-16(19)8-12-27)22(29)25-20-6-3-10-24-26-20;/h3,6,9-10,13,15-17,19,30H,1-2,4-5,7-8,11-12,14H2;1H/t16?,19?,23-,27?;/m1./s1
• InChIKey: BYCFWXYRXVGBJN-JAOZWWESSA-N
• XLogP: 0.30
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide?

The IUPAC name of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide (CID 67537555) is [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide.

What is the SMILES notation for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide?

The canonical SMILES for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide is O=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@](O)(c1ccsc1)C1CCCC1.[Br-].

What is the InChIKey of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide?

The InChIKey is BYCFWXYRXVGBJN-JAOZWWESSA-N. The full InChI is InChI=1S/C23H28N4O4S.BrH/c28-21(23(30,17-4-1-2-5-17)18-9-13-32-15-18)31-19-14-27(11-7-16(19)8-12-27)22(29)25-20-6-3-10-24-26-20;/h3,6,9-10,13,15-17,19,30H,1-2,4-5,7-8,11-12,14H2;1H/t16?,19?,23-,27?;/m1./s1.

What are the key properties of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide?

[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide has a molecular weight of 537.48 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide is sourced from PubChem (CID 67537555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).