bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate

C18H20N6O6 — CID 57124299

IUPACbis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate
SMILESCc1noc(C2=CCCN(OC(=O)C(=O)ON3CCC=C(c4nc(C)no4)C3)C2)n1
InChIInChI=1S/C18H20N6O6/c1-11-19-15(27-21-11)13-5-3-7-23(9-13)29-17(25)18(26)30-24-8-4-6-14(10-24)16-20-12(2)22-28-16/h5-6H,3-4,7-10H2,1-2H3
InChIKeyGINFJBXFRGMFCB-UHFFFAOYSA-N
MW416.39 g/mol
LogP0.86
Rot. Bonds4

About bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate

bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate (PubChem CID 57124299) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate.

Molecular Properties

Compound Namebis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate
PubChem CID57124299
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC Namebis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate
SMILESCc1noc(C2=CCCN(OC(=O)C(=O)ON3CCC=C(c4nc(C)no4)C3)C2)n1
InChIInChI=1S/C18H20N6O6/c1-11-19-15(27-21-11)13-5-3-7-23(9-13)29-17(25)18(26)30-24-8-4-6-14(10-24)16-20-12(2)22-28-16/h5-6H,3-4,7-10H2,1-2H3
InChIKeyGINFJBXFRGMFCB-UHFFFAOYSA-N
XLogP0.86
TPSA136.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate?
The IUPAC name of bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate (CID 57124299) is bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate.
What is the SMILES notation for bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate?
The canonical SMILES for bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate is Cc1noc(C2=CCCN(OC(=O)C(=O)ON3CCC=C(c4nc(C)no4)C3)C2)n1.
What is the InChIKey of bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate?
The InChIKey is GINFJBXFRGMFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6/c1-11-19-15(27-21-11)13-5-3-7-23(9-13)29-17(25)18(26)30-24-8-4-6-14(10-24)16-20-12(2)22-28-16/h5-6H,3-4,7-10H2,1-2H3.
What are the key properties of bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate?
bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate has a molecular weight of 416.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl] oxalate is sourced from PubChem (CID 57124299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).