3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one

C21H22N4O3 — CID 51647210

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3c3ccncc3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-17-6-4-16(5-7-17)21-23-19(28-24-21)8-9-20(26)25-14-2-3-18(25)15-10-12-22-13-11-15/h4-7,10-13,18H,2-3,8-9,14H2,1H3/t18-/m1/s1
InChIKeyNRJKAPJFDWHRMR-GOSISDBHSA-N
MW378.43 g/mol
LogP3.44
Rot. Bonds6

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 51647210) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID51647210
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3c3ccncc3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-27-17-6-4-16(5-7-17)21-23-19(28-24-21)8-9-20(26)25-14-2-3-18(25)15-10-12-22-13-11-15/h4-7,10-13,18H,2-3,8-9,14H2,1H3/t18-/m1/s1
InChIKeyNRJKAPJFDWHRMR-GOSISDBHSA-N
XLogP3.44
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46698938
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55509844
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 38483127
1-[2-(2-methylphenyl)pyrrolidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55890064
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46420241
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 51092103
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 119467189
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119435405
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41104221
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one (CID 51647210) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one is COc1ccc(-c2noc(CCC(=O)N3CCC[C@@H]3c3ccncc3)n2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is NRJKAPJFDWHRMR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-17-6-4-16(5-7-17)21-23-19(28-24-21)8-9-20(26)25-14-2-3-18(25)15-10-12-22-13-11-15/h4-7,10-13,18H,2-3,8-9,14H2,1H3/t18-/m1/s1.
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 378.43 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 51647210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).