3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole

C21H20N6O3 — CID 45205457

IUPAC3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole
SMILESCc1nonc1C1CCCN1c1ccc(-c2nc(COc3ccccc3)no2)cn1
InChIInChI=1S/C21H20N6O3/c1-14-20(26-30-24-14)17-8-5-11-27(17)19-10-9-15(12-22-19)21-23-18(25-29-21)13-28-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
InChIKeyXOUPPZLHTHRCIP-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.74
Rot. Bonds6

About 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole

3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole (PubChem CID 45205457) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole
PubChem CID45205457
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole
SMILESCc1nonc1C1CCCN1c1ccc(-c2nc(COc3ccccc3)no2)cn1
InChIInChI=1S/C21H20N6O3/c1-14-20(26-30-24-14)17-8-5-11-27(17)19-10-9-15(12-22-19)21-23-18(25-29-21)13-28-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3
InChIKeyXOUPPZLHTHRCIP-UHFFFAOYSA-N
XLogP3.74
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole (CID 45205457) is 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole is Cc1nonc1C1CCCN1c1ccc(-c2nc(COc3ccccc3)no2)cn1.
What is the InChIKey of 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole?
The InChIKey is XOUPPZLHTHRCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-14-20(26-30-24-14)17-8-5-11-27(17)19-10-9-15(12-22-19)21-23-18(25-29-21)13-28-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3.
What are the key properties of 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole?
3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole has a molecular weight of 404.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-[5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidin-2-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 45205457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).