1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate

C27H36N2O3 — CID 11597289

IUPAC1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
SMILESC[N@+]1(CCc2ccccn2)CCCC(OC(=O)C([O-])(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C27H36N2O3/c1-29(20-17-24-15-8-9-18-28-24)19-10-16-25(21-29)32-26(30)27(31,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2,4-5,8-9,11-12,15,18,23,25H,3,6-7,10,13-14,16-17,19-21H2,1H3/t25?,27?,29-/m1/s1
InChIKeyZOVQFROYYRAVSP-CICLSPSMSA-N
MW436.60 g/mol
LogP3.61
Rot. Bonds7

About 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate

1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate (PubChem CID 11597289) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate.

Molecular Properties

Compound Name1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
PubChem CID11597289
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
SMILESC[N@+]1(CCc2ccccn2)CCCC(OC(=O)C([O-])(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C27H36N2O3/c1-29(20-17-24-15-8-9-18-28-24)19-10-16-25(21-29)32-26(30)27(31,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2,4-5,8-9,11-12,15,18,23,25H,3,6-7,10,13-14,16-17,19-21H2,1H3/t25?,27?,29-/m1/s1
InChIKeyZOVQFROYYRAVSP-CICLSPSMSA-N
XLogP3.61
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11582954
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
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
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-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370252
2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11546497
[(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-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11597081
[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
The IUPAC name of 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate (CID 11597289) is 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate.
What is the SMILES notation for 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
The canonical SMILES for 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate is C[N@+]1(CCc2ccccn2)CCCC(OC(=O)C([O-])(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
The InChIKey is ZOVQFROYYRAVSP-CICLSPSMSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-29(20-17-24-15-8-9-18-28-24)19-10-16-25(21-29)32-26(30)27(31,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2,4-5,8-9,11-12,15,18,23,25H,3,6-7,10,13-14,16-17,19-21H2,1H3/t25?,27?,29-/m1/s1.
What are the key properties of 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate?
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate has a molecular weight of 436.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate is sourced from PubChem (CID 11597289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).