5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

C21H24N3O3+ — CID 8856026

IUPAC5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCC[NH+]2Cc2nc(-c3ccccc3)no2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-25-16-10-11-17(19(13-16)26-2)18-9-6-12-24(18)14-20-22-21(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/p+1/t18-/m0/s1
InChIKeySOCDFAPAEBLULB-SFHVURJKSA-O
MW366.44 g/mol
LogP2.67
Rot. Bonds6

About 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 8856026) has the molecular formula C21H24N3O3+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID8856026
Molecular FormulaC21H24N3O3+
Molecular Weight366.44 g/mol
Exact Mass366.18
IUPAC Name5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc([C@@H]2CCC[NH+]2Cc2nc(-c3ccccc3)no2)c(OC)c1
InChIInChI=1S/C21H23N3O3/c1-25-16-10-11-17(19(13-16)26-2)18-9-6-12-24(18)14-20-22-21(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/p+1/t18-/m0/s1
InChIKeySOCDFAPAEBLULB-SFHVURJKSA-O
XLogP2.67
TPSA61.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole 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

5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-oxadiazole
CID 9453223
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2214079
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8856433
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41303738
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-naphthalen-2-ylacetamide
CID 8834988
5-(2-cyclopentylethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8895516
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8857198
N-(2-chlorophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8835046

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 8856026) is 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is COc1ccc([C@@H]2CCC[NH+]2Cc2nc(-c3ccccc3)no2)c(OC)c1.
What is the InChIKey of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is SOCDFAPAEBLULB-SFHVURJKSA-O. The full InChI is InChI=1S/C21H23N3O3/c1-25-16-10-11-17(19(13-16)26-2)18-9-6-12-24(18)14-20-22-21(23-27-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 366.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 8856026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).