[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C17H21N3O5 — CID 90564112

IUPAC[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2nc(C)no2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O5/c1-10-18-16(25-19-10)12-6-5-7-20(12)17(21)11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9,12H,5-7H2,1-4H3
InChIKeyFIJJIVVOHBYJEG-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.38
Rot. Bonds5

About [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 90564112) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID90564112
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC2c2nc(C)no2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O5/c1-10-18-16(25-19-10)12-6-5-7-20(12)17(21)11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9,12H,5-7H2,1-4H3
InChIKeyFIJJIVVOHBYJEG-UHFFFAOYSA-N
XLogP2.38
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 90564104
5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyran-2-one
CID 90564221
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 90564141
(5-bromopyrimidin-2-yl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 155954695
furan-3-yl-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95110697
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 90564067
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90564014
[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 91783633
(3,5-dimethylphenyl)-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 75527838
(4-methyl-3-nitrophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564135
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90564653

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 90564112) is [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCC2c2nc(C)no2)cc(OC)c1OC.
What is the InChIKey of [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is FIJJIVVOHBYJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-10-18-16(25-19-10)12-6-5-7-20(12)17(21)11-8-13(22-2)15(24-4)14(9-11)23-3/h8-9,12H,5-7H2,1-4H3.
What are the key properties of [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 347.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 90564112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).