[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate

C24H31N4O5+ — CID 67538676

IUPAC[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
SMILESO=C(O[C@H]1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)C(O)(c1ccco1)C1CCCCC1
InChIInChI=1S/C24H30N4O5/c29-22(24(31,20-8-5-15-32-20)18-6-2-1-3-7-18)33-19-16-28(13-10-17(19)11-14-28)23(30)26-21-9-4-12-25-27-21/h4-5,8-9,12,15,17-19,31H,1-3,6-7,10-11,13-14,16H2/p+1/t17?,19-,24?,28?/m0/s1
InChIKeyWHXWDAVEWDGCLH-QDBCHFMASA-O
MW455.54 g/mol
LogP3.22
Rot. Bonds5

About [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate

[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate (PubChem CID 67538676) has the molecular formula C24H31N4O5+ and a molecular weight of 455.54 g/mol. Its IUPAC name is [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
PubChem CID67538676
Molecular FormulaC24H31N4O5+
Molecular Weight455.54 g/mol
Exact Mass455.23
IUPAC Name[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
SMILESO=C(O[C@H]1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)C(O)(c1ccco1)C1CCCCC1
InChIInChI=1S/C24H30N4O5/c29-22(24(31,20-8-5-15-32-20)18-6-2-1-3-7-18)33-19-16-28(13-10-17(19)11-14-28)23(30)26-21-9-4-12-25-27-21/h4-5,8-9,12,15,17-19,31H,1-3,6-7,10-11,13-14,16H2/p+1/t17?,19-,24?,28?/m0/s1
InChIKeyWHXWDAVEWDGCLH-QDBCHFMASA-O
XLogP3.22
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate with MolForge

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Related Compounds

[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 67539857
[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 67539876
[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 67539930
[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-3-ylacetate bromide
CID 67537555
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 87456381
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate;2,2,2-trifluoroacetate
CID 10209475
methyl 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 66958994
[(3R)-1-methylpyrrolidin-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 86602260
[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 72992536
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 11519677
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11656809

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
The IUPAC name of [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate (CID 67538676) is [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate.
What is the SMILES notation for [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
The canonical SMILES for [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate is O=C(O[C@H]1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)C(O)(c1ccco1)C1CCCCC1.
What is the InChIKey of [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
The InChIKey is WHXWDAVEWDGCLH-QDBCHFMASA-O. The full InChI is InChI=1S/C24H30N4O5/c29-22(24(31,20-8-5-15-32-20)18-6-2-1-3-7-18)33-19-16-28(13-10-17(19)11-14-28)23(30)26-21-9-4-12-25-27-21/h4-5,8-9,12,15,17-19,31H,1-3,6-7,10-11,13-14,16H2/p+1/t17?,19-,24?,28?/m0/s1.
What are the key properties of [(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate?
[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate has a molecular weight of 455.54 g/mol, XLogP of 3.22, 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-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate is sourced from PubChem (CID 67538676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).