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

C25H31N4O4+ — CID 67539857

IUPAC[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H30N4O4/c30-23(25(32,20-9-4-5-10-20)19-7-2-1-3-8-19)33-21-17-29(15-12-18(21)13-16-29)24(31)27-22-11-6-14-26-28-22/h1-3,6-8,11,14,18,20-21,32H,4-5,9-10,12-13,15-17H2/p+1/t18?,21?,25-,29?/m0/s1
InChIKeyJANDIKWZCAIHKJ-UVYQYPNLSA-O
MW451.55 g/mol
LogP3.24
Rot. Bonds5

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

[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 67539857) has the molecular formula C25H31N4O4+ and a molecular weight of 451.55 g/mol. Its IUPAC name is [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID67539857
Molecular FormulaC25H31N4O4+
Molecular Weight451.55 g/mol
Exact Mass451.23
IUPAC Name[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@](O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C25H30N4O4/c30-23(25(32,20-9-4-5-10-20)19-7-2-1-3-8-19)33-21-17-29(15-12-18(21)13-16-29)24(31)27-22-11-6-14-26-28-22/h1-3,6-8,11,14,18,20-21,32H,4-5,9-10,12-13,15-17H2/p+1/t18?,21?,25-,29?/m0/s1
InChIKeyJANDIKWZCAIHKJ-UVYQYPNLSA-O
XLogP3.24
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate bromide
CID 67539930
[(3R)-1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-2-yl)-2-hydroxyacetate
CID 67538676
[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-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11656809
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87437826
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate
CID 160933824
[(3R)-1-(2-amino-2-oxo-1-pyrimidin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87457101
[(3R)-1-[2-amino-1-(1,2-oxazol-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87456809
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707

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-phenylacetate?
The IUPAC name of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 67539857) is [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is O=C(OC1C[N+]2(C(=O)Nc3cccnn3)CCC1CC2)[C@](O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is JANDIKWZCAIHKJ-UVYQYPNLSA-O. The full InChI is InChI=1S/C25H30N4O4/c30-23(25(32,20-9-4-5-10-20)19-7-2-1-3-8-19)33-21-17-29(15-12-18(21)13-16-29)24(31)27-22-11-6-14-26-28-22/h1-3,6-8,11,14,18,20-21,32H,4-5,9-10,12-13,15-17H2/p+1/t18?,21?,25-,29?/m0/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-phenylacetate?
[1-(pyridazin-3-ylcarbamoyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 451.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-phenylacetate is sourced from PubChem (CID 67539857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).