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

C23H29BrN4O4S — CID 67539930

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

[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide (PubChem CID 67539930) has the molecular formula C23H29BrN4O4S and a molecular weight of 537.48 g/mol. Its IUPAC name is [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• PubChem CID: 67539930
• Molecular Formula: C23H29BrN4O4S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.11
• IUPAC Name: [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
• SMILES: O=C(O[C@H]1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)C(O)(c1cccs1)C1CCCC1.[Br-]
• InChI: InChI=1S/C23H28N4O4S.BrH/c28-21(23(30,17-5-1-2-6-17)19-7-4-14-32-19)31-18-15-27(12-9-16(18)10-13-27)22(29)25-20-8-3-11-24-26-20;/h3-4,7-8,11,14,16-18,30H,1-2,5-6,9-10,12-13,15H2;1H/t16?,18-,23?,27?;/m0./s1
• InChIKey: DZCKMHXNWKSWTB-PKPSOOLGSA-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 [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide?

The IUPAC name of [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide (CID 67539930) is [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide.

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

The canonical SMILES for [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide is O=C(O[C@H]1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)C(O)(c1cccs1)C1CCCC1.[Br-].

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

The InChIKey is DZCKMHXNWKSWTB-PKPSOOLGSA-N. The full InChI is InChI=1S/C23H28N4O4S.BrH/c28-21(23(30,17-5-1-2-6-17)19-7-4-14-32-19)31-18-15-27(12-9-16(18)10-13-27)22(29)25-20-8-3-11-24-26-20;/h3-4,7-8,11,14,16-18,30H,1-2,5-6,9-10,12-13,15H2;1H/t16?,18-,23?,27?;/m0./s1.

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

[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-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 [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide is sourced from PubChem (CID 67539930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).