[(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

C25H27N4O4S+ — CID 11642553

IUPAC[(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
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccsc1)C2)Nc1ccncn1
InChIInChI=1S/C25H26N4O4S/c30-23(28-22-6-10-26-17-27-22)15-29-11-7-18(8-12-29)21(14-29)33-24(31)25(32,20-9-13-34-16-20)19-4-2-1-3-5-19/h1-6,9-10,13,16-18,21,32H,7-8,11-12,14-15H2/p+1/t18?,21-,25?,29?/m0/s1
InChIKeyQCQSWPQCBVUMCJ-OXPZDXOXSA-O
MW479.58 g/mol
LogP2.56
Rot. Bonds7

About [(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

[(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 (PubChem CID 11642553) has the molecular formula C25H27N4O4S+ and a molecular weight of 479.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11642553
Molecular FormulaC25H27N4O4S+
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name[(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
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccsc1)C2)Nc1ccncn1
InChIInChI=1S/C25H26N4O4S/c30-23(28-22-6-10-26-17-27-22)15-29-11-7-18(8-12-29)21(14-29)33-24(31)25(32,20-9-13-34-16-20)19-4-2-1-3-5-19/h1-6,9-10,13,16-18,21,32H,7-8,11-12,14-15H2/p+1/t18?,21-,25?,29?/m0/s1
InChIKeyQCQSWPQCBVUMCJ-OXPZDXOXSA-O
XLogP2.56
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.56
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-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate with MolForge

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Related Compounds

[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 87436873
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 11642451
[(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-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422338
[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422410
[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11364069
[1-[(E)-3-phenylprop-2-enyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-di(thiophen-3-yl)acetate
CID 66592903
[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
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
CID 11534076
[(3R)-1-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422391
2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide
CID 87438004

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccsc1)C2)Nc1ccncn1.
What is the InChIKey of [(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?
The InChIKey is QCQSWPQCBVUMCJ-OXPZDXOXSA-O. The full InChI is InChI=1S/C25H26N4O4S/c30-23(28-22-6-10-26-17-27-22)15-29-11-7-18(8-12-29)21(14-29)33-24(31)25(32,20-9-13-34-16-20)19-4-2-1-3-5-19/h1-6,9-10,13,16-18,21,32H,7-8,11-12,14-15H2/p+1/t18?,21-,25?,29?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 479.58 g/mol, XLogP of 2.56, 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-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate is sourced from PubChem (CID 11642553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).