[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium

C30H41N4O2+ — CID 154105590

IUPAC[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
SMILESC[N+](CCn1cccc1)(Cn1cccc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C30H41N4O2/c1-34(25-32-19-9-10-20-32,24-23-31-17-7-8-18-31)28-15-21-33(22-16-28)29(35)30(36,27-13-5-6-14-27)26-11-3-2-4-12-26/h2-4,7-12,17-20,27-28,36H,5-6,13-16,21-25H2,1H3/q+1
InChIKeyBOWFFTMNFHWPDC-UHFFFAOYSA-N
MW489.68 g/mol
LogP4.46
Rot. Bonds9

About [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium (PubChem CID 154105590) has the molecular formula C30H41N4O2+ and a molecular weight of 489.68 g/mol. Its IUPAC name is [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium.

Molecular Properties

Compound Name[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
PubChem CID154105590
Molecular FormulaC30H41N4O2+
Molecular Weight489.68 g/mol
Exact Mass489.32
IUPAC Name[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
SMILESC[N+](CCn1cccc1)(Cn1cccc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C30H41N4O2/c1-34(25-32-19-9-10-20-32,24-23-31-17-7-8-18-31)28-15-21-33(22-16-28)29(35)30(36,27-13-5-6-14-27)26-11-3-2-4-12-26/h2-4,7-12,17-20,27-28,36H,5-6,13-16,21-25H2,1H3/q+1
InChIKeyBOWFFTMNFHWPDC-UHFFFAOYSA-N
XLogP4.46
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.68
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-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
[(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
[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
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
CID 157382016
[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium
CID 154485266
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443
[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
[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 69228611

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium?
The IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium (CID 154105590) is [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium.
What is the SMILES notation for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium?
The canonical SMILES for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium is C[N+](CCn1cccc1)(Cn1cccc1)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium?
The InChIKey is BOWFFTMNFHWPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N4O2/c1-34(25-32-19-9-10-20-32,24-23-31-17-7-8-18-31)28-15-21-33(22-16-28)29(35)30(36,27-13-5-6-14-27)26-11-3-2-4-12-26/h2-4,7-12,17-20,27-28,36H,5-6,13-16,21-25H2,1H3/q+1.
What are the key properties of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium?
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium has a molecular weight of 489.68 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium is sourced from PubChem (CID 154105590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).