2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate

C26H29N3O3 — CID 11546497

IUPAC2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
SMILESC[N@+]1(CCc2cnccn2)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H29N3O3/c1-29(18-14-23-19-27-15-16-28-23)17-8-13-24(20-29)32-25(30)26(31,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,15-16,19,24H,8,13-14,17-18,20H2,1H3/t24?,29-/m1/s1
InChIKeyPQVKGMUCONKWSX-HOINCLMKSA-N
MW431.54 g/mol
LogP2.48
Rot. Bonds7

About 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate

2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate (PubChem CID 11546497) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate.

Molecular Properties

Compound Name2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
PubChem CID11546497
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
SMILESC[N@+]1(CCc2cnccn2)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H29N3O3/c1-29(18-14-23-19-27-15-16-28-23)17-8-13-24(20-29)32-25(30)26(31,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,15-16,19,24H,8,13-14,17-18,20H2,1H3/t24?,29-/m1/s1
InChIKeyPQVKGMUCONKWSX-HOINCLMKSA-N
XLogP2.48
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate 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-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902256
[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902307
1-cyclohexyl-2-[(1R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11597289
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
9-[(1R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl]oxycarbonylfluoren-9-olate
CID 11626422
[(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
2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11655543
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
The IUPAC name of 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate (CID 11546497) is 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate.
What is the SMILES notation for 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
The canonical SMILES for 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate is C[N@+]1(CCc2cnccn2)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
The InChIKey is PQVKGMUCONKWSX-HOINCLMKSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-29(18-14-23-19-27-15-16-28-23)17-8-13-24(20-29)32-25(30)26(31,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,15-16,19,24H,8,13-14,17-18,20H2,1H3/t24?,29-/m1/s1.
What are the key properties of 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate?
2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate has a molecular weight of 431.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate is sourced from PubChem (CID 11546497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).