[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium

C30H43N2O3+ — CID 154074531

IUPAC[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
SMILESCCC[N+](C)(CCc1ccc(O)cc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C30H42N2O3/c1-3-22-32(2,23-19-24-13-15-28(33)16-14-24)27-17-20-31(21-18-27)29(34)30(35,26-11-7-8-12-26)25-9-5-4-6-10-25/h4-6,9-10,13-16,26-27,35H,3,7-8,11-12,17-23H2,1-2H3/p+1
InChIKeyHRPGWHCWEXOFJL-UHFFFAOYSA-O
MW479.69 g/mol
LogP4.86
Rot. Bonds9

About [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium (PubChem CID 154074531) has the molecular formula C30H43N2O3+ and a molecular weight of 479.69 g/mol. Its IUPAC name is [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium.

Molecular Properties

Compound Name[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
PubChem CID154074531
Molecular FormulaC30H43N2O3+
Molecular Weight479.69 g/mol
Exact Mass479.33
IUPAC Name[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
SMILESCCC[N+](C)(CCc1ccc(O)cc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C30H42N2O3/c1-3-22-32(2,23-19-24-13-15-28(33)16-14-24)27-17-20-31(21-18-27)29(34)30(35,26-11-7-8-12-26)25-9-5-4-6-10-25/h4-6,9-10,13-16,26-27,35H,3,7-8,11-12,17-23H2,1-2H3/p+1
InChIKeyHRPGWHCWEXOFJL-UHFFFAOYSA-O
XLogP4.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-dimethylazanium
CID 154485260
[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
[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
CID 69231329
[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103370
azane;2-cyclopentyl-2-hydroxy-1-[4-[1-(4-hydroxyphenyl)pentan-3-yl]piperidin-1-yl]-2-phenylethanone
CID 174608538
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
CID 154105590
[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-(2,4-dichlorophenyl)ethyl]-dimethylazanium
CID 157382016
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103617
[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 69228611
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium?
The IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium (CID 154074531) is [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium.
What is the SMILES notation for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium?
The canonical SMILES for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium is CCC[N+](C)(CCc1ccc(O)cc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium?
The InChIKey is HRPGWHCWEXOFJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N2O3/c1-3-22-32(2,23-19-24-13-15-28(33)16-14-24)27-17-20-31(21-18-27)29(34)30(35,26-11-7-8-12-26)25-9-5-4-6-10-25/h4-6,9-10,13-16,26-27,35H,3,7-8,11-12,17-23H2,1-2H3/p+1.
What are the key properties of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium?
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium has a molecular weight of 479.69 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium is sourced from PubChem (CID 154074531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).