[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate

C24H36N5O4+ — CID 87437809

IUPAC[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCC1)C1CCCC1)C2)Nc1ncncn1
InChIInChI=1S/C24H35N5O4/c30-21(28-23-26-15-25-16-27-23)14-29-11-9-17(10-12-29)20(13-29)33-22(31)24(32,18-5-1-2-6-18)19-7-3-4-8-19/h15-20,32H,1-14H2/p+1/t17?,20-,29?/m0/s1
InChIKeyQIYZMEITSKYNAM-RPKUBPBQSA-O
MW458.58 g/mol
LogP2.07
Rot. Bonds7

About [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate

[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate (PubChem CID 87437809) has the molecular formula C24H36N5O4+ and a molecular weight of 458.58 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate.

Molecular Properties

Compound Name[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
PubChem CID87437809
Molecular FormulaC24H36N5O4+
Molecular Weight458.58 g/mol
Exact Mass458.28
IUPAC Name[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCC1)C1CCCC1)C2)Nc1ncncn1
InChIInChI=1S/C24H35N5O4/c30-21(28-23-26-15-25-16-27-23)14-29-11-9-17(10-12-29)20(13-29)33-22(31)24(32,18-5-1-2-6-18)19-7-3-4-8-19/h15-20,32H,1-14H2/p+1/t17?,20-,29?/m0/s1
InChIKeyQIYZMEITSKYNAM-RPKUBPBQSA-O
XLogP2.07
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate with MolForge

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Related Compounds

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclohexyl-2-hydroxyacetate bromide
CID 11620976
[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
CID 87437625
[(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422338
[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-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11656809
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
CID 87437543
[(3R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
CID 87456911
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide
CID 11548406
[(3R)-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-(furan-3-yl)-2-hydroxyacetate
CID 87437358
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
[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-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 11642553

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?
The IUPAC name of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate (CID 87437809) is [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate.
What is the SMILES notation for [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?
The canonical SMILES for [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(C1CCCC1)C1CCCC1)C2)Nc1ncncn1.
What is the InChIKey of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?
The InChIKey is QIYZMEITSKYNAM-RPKUBPBQSA-O. The full InChI is InChI=1S/C24H35N5O4/c30-21(28-23-26-15-25-16-27-23)14-29-11-9-17(10-12-29)20(13-29)33-22(31)24(32,18-5-1-2-6-18)19-7-3-4-8-19/h15-20,32H,1-14H2/p+1/t17?,20-,29?/m0/s1.
What are the key properties of [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate?
[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate has a molecular weight of 458.58 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate is sourced from PubChem (CID 87437809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).