[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

C27H35N4O4+ — CID 87437826

IUPAC[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2)Nc1cncnc1
InChIInChI=1S/C27H34N4O4/c32-25(30-23-15-28-19-29-16-23)18-31-13-11-20(12-14-31)24(17-31)35-26(33)27(34,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-4,7-8,15-16,19-20,22,24,34H,2,5-6,9-14,17-18H2/p+1/t20?,24?,27-,31?/m0/s1
InChIKeyJACAANRFLABISK-BXFDIROESA-O
MW479.60 g/mol
LogP3.04
Rot. Bonds7

About [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 87437826) has the molecular formula C27H35N4O4+ and a molecular weight of 479.60 g/mol. Its IUPAC name is [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID87437826
Molecular FormulaC27H35N4O4+
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2)Nc1cncnc1
InChIInChI=1S/C27H34N4O4/c32-25(30-23-15-28-19-29-16-23)18-31-13-11-20(12-14-31)24(17-31)35-26(33)27(34,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-4,7-8,15-16,19-20,22,24,34H,2,5-6,9-14,17-18H2/p+1/t20?,24?,27-,31?/m0/s1
InChIKeyJACAANRFLABISK-BXFDIROESA-O
XLogP3.04
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate 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-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
CID 87437543
[(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-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 87436873
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-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
[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-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 87437379
[(3R)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422292
[(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-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
CID 87437809
[(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

Frequently Asked Questions

What is the IUPAC name of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [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) is [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(C[N+]12CCC(CC1)C(OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2)Nc1cncnc1.
What is the InChIKey of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is JACAANRFLABISK-BXFDIROESA-O. The full InChI is InChI=1S/C27H34N4O4/c32-25(30-23-15-28-19-29-16-23)18-31-13-11-20(12-14-31)24(17-31)35-26(33)27(34,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1,3-4,7-8,15-16,19-20,22,24,34H,2,5-6,9-14,17-18H2/p+1/t20?,24?,27-,31?/m0/s1.
What are the key properties of [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 479.60 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87437826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).