[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium

C28H39N2O4+ — CID 154106182

IUPAC[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(O)cc1)C1(O)CCN(C(=O)[C@@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C28H38N2O4/c1-30(2,21-16-22-12-14-25(31)15-13-22)27(33)17-19-29(20-18-27)26(32)28(34,24-10-6-7-11-24)23-8-4-3-5-9-23/h3-5,8-9,12-15,24,33-34H,6-7,10-11,16-21H2,1-2H3/p+1/t28-/m1/s1
InChIKeyCGFIUUYAIJCWBT-MUUNZHRXSA-O
MW467.63 g/mol
LogP3.40
Rot. Bonds7

About [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium

[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium (PubChem CID 154106182) has the molecular formula C28H39N2O4+ and a molecular weight of 467.63 g/mol. Its IUPAC name is [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
PubChem CID154106182
Molecular FormulaC28H39N2O4+
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC Name[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(O)cc1)C1(O)CCN(C(=O)[C@@](O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C28H38N2O4/c1-30(2,21-16-22-12-14-25(31)15-13-22)27(33)17-19-29(20-18-27)26(32)28(34,24-10-6-7-11-24)23-8-4-3-5-9-23/h3-5,8-9,12-15,24,33-34H,6-7,10-11,16-21H2,1-2H3/p+1/t28-/m1/s1
InChIKeyCGFIUUYAIJCWBT-MUUNZHRXSA-O
XLogP3.40
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106853
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
CID 154074531
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-dimethylazanium
CID 154485260
azane;2-cyclopentyl-2-hydroxy-1-[4-[1-(4-hydroxyphenyl)pentan-3-yl]piperidin-1-yl]-2-phenylethanone
CID 174608538
[(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
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443
[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
2-cyclopentyl-1-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 134554332
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103617

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium (CID 154106182) is [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium is C[N+](C)(CCc1ccc(O)cc1)C1(O)CCN(C(=O)[C@@](O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
The InChIKey is CGFIUUYAIJCWBT-MUUNZHRXSA-O. The full InChI is InChI=1S/C28H38N2O4/c1-30(2,21-16-22-12-14-25(31)15-13-22)27(33)17-19-29(20-18-27)26(32)28(34,24-10-6-7-11-24)23-8-4-3-5-9-23/h3-5,8-9,12-15,24,33-34H,6-7,10-11,16-21H2,1-2H3/p+1/t28-/m1/s1.
What are the key properties of [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium?
[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium has a molecular weight of 467.63 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 154106182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).