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

C26H36N3O3+ — CID 66902326

IUPAC[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2cncnc2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C26H36N3O3/c1-29(15-7-9-21-17-27-20-28-18-21)16-8-14-24(19-29)32-25(30)26(31,23-12-5-6-13-23)22-10-3-2-4-11-22/h2-4,10-11,17-18,20,23-24,31H,5-9,12-16,19H2,1H3/q+1
InChIKeySTGFALCWEBLJKP-UHFFFAOYSA-N
MW438.59 g/mol
LogP3.64
Rot. Bonds8

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

[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 66902326) has the molecular formula C26H36N3O3+ and a molecular weight of 438.59 g/mol. Its IUPAC name is [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID66902326
Molecular FormulaC26H36N3O3+
Molecular Weight438.59 g/mol
Exact Mass438.28
IUPAC Name[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2cncnc2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C26H36N3O3/c1-29(15-7-9-21-17-27-20-28-18-21)16-8-14-24(19-29)32-25(30)26(31,23-12-5-6-13-23)22-10-3-2-4-11-22/h2-4,10-11,17-18,20,23-24,31H,5-9,12-16,19H2,1H3/q+1
InChIKeySTGFALCWEBLJKP-UHFFFAOYSA-N
XLogP3.64
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 53.64
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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Launch Full Analysis

Related Compounds

[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369660
[(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-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
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-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11697800
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11553376
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11597081

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 66902326) is [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCc2cncnc2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is STGFALCWEBLJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N3O3/c1-29(15-7-9-21-17-27-20-28-18-21)16-8-14-24(19-29)32-25(30)26(31,23-12-5-6-13-23)22-10-3-2-4-11-22/h2-4,10-11,17-18,20,23-24,31H,5-9,12-16,19H2,1H3/q+1.
What are the key properties of [1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 438.59 g/mol, XLogP of 3.64, 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] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 66902326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).