3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile

C18H20N4O2 — CID 128986531

IUPAC3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C18H20N4O2/c1-23-16-5-2-12(9-19)8-15(16)11-22-7-6-14(10-22)18-20-17(21-24-18)13-3-4-13/h2,5,8,13-14H,3-4,6-7,10-11H2,1H3
InChIKeyOSOOGLWXNZNRCI-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.82
Rot. Bonds5

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

3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile (PubChem CID 128986531) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile
PubChem CID128986531
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C18H20N4O2/c1-23-16-5-2-12(9-19)8-15(16)11-22-7-6-14(10-22)18-20-17(21-24-18)13-3-4-13/h2,5,8,13-14H,3-4,6-7,10-11H2,1H3
InChIKeyOSOOGLWXNZNRCI-UHFFFAOYSA-N
XLogP2.82
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
4-[[(3R)-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 95780111
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
5-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 128971167
5-[(3R)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129346756
4-[[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methyl]benzonitrile
CID 75373779
3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92552733
3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244661
3-[[3-hydroxy-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 128987402
5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 97009022
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-methoxybenzonitrile
CID 107271960
(2R,3S)-4-[(5-cyano-2-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128987013

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile (CID 128986531) is 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCC(c2nc(C3CC3)no2)C1.
What is the InChIKey of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile?
The InChIKey is OSOOGLWXNZNRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-23-16-5-2-12(9-19)8-15(16)11-22-7-6-14(10-22)18-20-17(21-24-18)13-3-4-13/h2,5,8,13-14H,3-4,6-7,10-11H2,1H3.
What are the key properties of 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile?
3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile has a molecular weight of 324.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 128986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).