[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium

C29H36N3O3+ — CID 154485266

IUPAC[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(C#N)cc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C29H36N3O3/c1-32(2,21-27(33)23-14-12-22(20-30)13-15-23)26-16-18-31(19-17-26)28(34)29(35,25-10-6-7-11-25)24-8-4-3-5-9-24/h3-5,8-9,12-15,25-26,35H,6-7,10-11,16-19,21H2,1-2H3/q+1
InChIKeyLBKIEAWIOHBZAG-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium

[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium (PubChem CID 154485266) has the molecular formula C29H36N3O3+ and a molecular weight of 474.63 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium
PubChem CID154485266
Molecular FormulaC29H36N3O3+
Molecular Weight474.63 g/mol
Exact Mass474.28
IUPAC Name[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium
SMILESC[N+](C)(CC(=O)c1ccc(C#N)cc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C29H36N3O3/c1-32(2,21-27(33)23-14-12-22(20-30)13-15-23)26-16-18-31(19-17-26)28(34)29(35,25-10-6-7-11-25)24-8-4-3-5-9-24/h3-5,8-9,12-15,25-26,35H,6-7,10-11,16-19,21H2,1-2H3/q+1
InChIKeyLBKIEAWIOHBZAG-UHFFFAOYSA-N
XLogP3.89
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium 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-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-dimethylazanium
CID 154485260
[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-[2-hydroxy-2-(2-hydroxyphenyl)ethyl]-dimethylazanium
CID 154070254
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-fluorophenoxy)ethyl]-dimethylazanium
CID 154485269
[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
CID 69231329
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
CID 154105590
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
CID 157382016
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
CID 154074531
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446
azane;2-cyclopentyl-2-hydroxy-1-[4-[1-(4-hydroxyphenyl)pentan-3-yl]piperidin-1-yl]-2-phenylethanone
CID 174608538
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103617
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106853
[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106182

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium?
The IUPAC name of [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium (CID 154485266) is [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium.
What is the SMILES notation for [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium?
The canonical SMILES for [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium is C[N+](C)(CC(=O)c1ccc(C#N)cc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium?
The InChIKey is LBKIEAWIOHBZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N3O3/c1-32(2,21-27(33)23-14-12-22(20-30)13-15-23)26-16-18-31(19-17-26)28(34)29(35,25-10-6-7-11-25)24-8-4-3-5-9-24/h3-5,8-9,12-15,25-26,35H,6-7,10-11,16-19,21H2,1-2H3/q+1.
What are the key properties of [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium?
[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium has a molecular weight of 474.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium is sourced from PubChem (CID 154485266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).