1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol

C27H36NO3+ — CID 122502560

IUPAC1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
SMILESOC(CO[C@@H]1C[N+]2(COc3ccccc3)CCC1CC2)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H36NO3/c29-27(24-11-7-8-12-24,23-9-3-1-4-10-23)20-30-26-19-28(17-15-22(26)16-18-28)21-31-25-13-5-2-6-14-25/h1-6,9-10,13-14,22,24,26,29H,7-8,11-12,15-21H2/q+1/t22?,26-,27?,28?/m1/s1
InChIKeyHCIUPLIUGVOOEF-KKQTWJLVSA-N
MW422.59 g/mol
LogP4.73
Rot. Bonds8

About 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol

1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol (PubChem CID 122502560) has the molecular formula C27H36NO3+ and a molecular weight of 422.59 g/mol. Its IUPAC name is 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol.

Molecular Properties

Compound Name1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
PubChem CID122502560
Molecular FormulaC27H36NO3+
Molecular Weight422.59 g/mol
Exact Mass422.27
IUPAC Name1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
SMILESOC(CO[C@@H]1C[N+]2(COc3ccccc3)CCC1CC2)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H36NO3/c29-27(24-11-7-8-12-24,23-9-3-1-4-10-23)20-30-26-19-28(17-15-22(26)16-18-28)21-31-25-13-5-2-6-14-25/h1-6,9-10,13-14,22,24,26,29H,7-8,11-12,15-21H2/q+1/t22?,26-,27?,28?/m1/s1
InChIKeyHCIUPLIUGVOOEF-KKQTWJLVSA-N
XLogP4.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
CID 169425228
3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
CID 122502574
(1R)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopentyl-1-phenylethanol
CID 25051980
3-(2-chloro-2-cyclopentyl-2-phenylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
CID 160699670
1-(2-methylcyclopenta-2,4-dien-1-yl)-2-[[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
CID 122502583
(1S)-2-[[(6R)-1-azabicyclo[3.2.2]nonan-6-yl]oxy]-1-cyclohexyl-1-phenylethanol
CID 163483995
3-(2-cyclopentyl-2-methoxy-2-pyridin-3-ylethoxy)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
CID 122502567
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 10303956
2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol
CID 121346902
2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol
CID 130387830
4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 158989791
4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 159834144

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?
The IUPAC name of 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol (CID 122502560) is 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol.
What is the SMILES notation for 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?
The canonical SMILES for 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol is OC(CO[C@@H]1C[N+]2(COc3ccccc3)CCC1CC2)(c1ccccc1)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?
The InChIKey is HCIUPLIUGVOOEF-KKQTWJLVSA-N. The full InChI is InChI=1S/C27H36NO3/c29-27(24-11-7-8-12-24,23-9-3-1-4-10-23)20-30-26-19-28(17-15-22(26)16-18-28)21-31-25-13-5-2-6-14-25/h1-6,9-10,13-14,22,24,26,29H,7-8,11-12,15-21H2/q+1/t22?,26-,27?,28?/m1/s1.
What are the key properties of 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?
1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol has a molecular weight of 422.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[[(3S)-1-(phenoxymethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol is sourced from PubChem (CID 122502560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).