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

C27H37N2O3+ — CID 66902363

IUPAC[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C27H37N2O3/c1-29(19-9-16-24-15-7-8-18-28-24)20-10-17-25(21-29)32-26(30)27(31,23-13-5-6-14-23)22-11-3-2-4-12-22/h2-4,7-8,11-12,15,18,23,25,31H,5-6,9-10,13-14,16-17,19-21H2,1H3/q+1
InChIKeyMGLSMGVAEJHWGA-UHFFFAOYSA-N
MW437.60 g/mol
LogP4.24
Rot. Bonds8

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

[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 66902363) has the molecular formula C27H37N2O3+ and a molecular weight of 437.60 g/mol. Its IUPAC name is [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID66902363
Molecular FormulaC27H37N2O3+
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Name[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CCCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C27H37N2O3/c1-29(19-9-16-24-15-7-8-18-28-24)20-10-17-25(21-29)32-26(30)27(31,23-13-5-6-14-23)22-11-3-2-4-12-22/h2-4,7-8,11-12,15,18,23,25,31H,5-6,9-10,13-14,16-17,19-21H2,1H3/q+1
InChIKeyMGLSMGVAEJHWGA-UHFFFAOYSA-N
XLogP4.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11597289
[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-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
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843
[(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
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 66902363) is [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CCCc2ccccn2)CCCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is MGLSMGVAEJHWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2O3/c1-29(19-9-16-24-15-7-8-18-28-24)20-10-17-25(21-29)32-26(30)27(31,23-13-5-6-14-23)22-11-3-2-4-12-22/h2-4,7-8,11-12,15,18,23,25,31H,5-6,9-10,13-14,16-17,19-21H2,1H3/q+1.
What are the key properties of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 437.60 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 66902363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).