[(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide

C25H33BrClN5O3S — CID 86641420

About [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide

[(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide (PubChem CID 86641420) has the molecular formula C25H33BrClN5O3S and a molecular weight of 599.00 g/mol. Its IUPAC name is [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide
• PubChem CID: 86641420
• Molecular Formula: C25H33BrClN5O3S
• Molecular Weight: 599.00 g/mol
• Exact Mass: 597.12
• IUPAC Name: [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide
• SMILES: CC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)N1CCCCC1.[Br-]
• InChI: InChI=1S/C25H32ClN5O3S.BrH/c1-25(20-6-5-13-35-20,30-9-3-2-4-10-30)24(33)34-19-16-31(11-7-18(19)8-12-31)17-23(32)29-22-15-27-14-21(26)28-22;/h5-6,13-15,18-19H,2-4,7-12,16-17H2,1H3;1H/t18?,19-,25?,31?;/m0./s1
• InChIKey: CGTBICCDIDNUNN-QOYRFVEYSA-N
• XLogP: 0.69
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.00
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
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-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide?

The IUPAC name of [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide (CID 86641420) is [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide.

What is the SMILES notation for [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide?

The canonical SMILES for [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide is CC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)N1CCCCC1.[Br-].

What is the InChIKey of [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide?

The InChIKey is CGTBICCDIDNUNN-QOYRFVEYSA-N. The full InChI is InChI=1S/C25H32ClN5O3S.BrH/c1-25(20-6-5-13-35-20,30-9-3-2-4-10-30)24(33)34-19-16-31(11-7-18(19)8-12-31)17-23(32)29-22-15-27-14-21(26)28-22;/h5-6,13-15,18-19H,2-4,7-12,16-17H2,1H3;1H/t18?,19-,25?,31?;/m0./s1.

What are the key properties of [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide?

[(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide has a molecular weight of 599.00 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide is sourced from PubChem (CID 86641420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).