[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

C27H38N3O3+ — CID 69369660

IUPAC[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2cncnc2)CCCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C27H38N3O3/c1-30(16-8-10-22-18-28-21-29-19-22)17-9-15-25(20-30)33-26(31)27(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,11-12,18-19,21,24-25,32H,3,6-10,13-17,20H2,1H3/q+1/t25?,27-,30?/m0/s1
InChIKeyJJPNPSNSTGQFQF-KGBLJUBMSA-N
MW452.62 g/mol
LogP4.03
Rot. Bonds8

About [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate

[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69369660) has the molecular formula C27H38N3O3+ and a molecular weight of 452.62 g/mol. Its IUPAC name is [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69369660
Molecular FormulaC27H38N3O3+
Molecular Weight452.62 g/mol
Exact Mass452.29
IUPAC Name[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2cncnc2)CCCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C27H38N3O3/c1-30(16-8-10-22-18-28-21-29-19-22)17-9-15-25(20-30)33-26(31)27(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,11-12,18-19,21,24-25,32H,3,6-10,13-17,20H2,1H3/q+1/t25?,27-,30?/m0/s1
InChIKeyJJPNPSNSTGQFQF-KGBLJUBMSA-N
XLogP4.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902326
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11561198
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11697800
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11597081
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11553376

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69369660) is [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCc2cncnc2)CCCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is JJPNPSNSTGQFQF-KGBLJUBMSA-N. The full InChI is InChI=1S/C27H38N3O3/c1-30(16-8-10-22-18-28-21-29-19-22)17-9-15-25(20-30)33-26(31)27(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,11-12,18-19,21,24-25,32H,3,6-10,13-17,20H2,1H3/q+1/t25?,27-,30?/m0/s1.
What are the key properties of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 452.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).