1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one

C21H20N4O5 — CID 172656969

About 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one

1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one (PubChem CID 172656969) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one
• PubChem CID: 172656969
• Molecular Formula: C21H20N4O5
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.14
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one
• SMILES: Cc1noc(C2CCCN2C(=O)c2c(C)ccn(-c3ccc4c(c3)OCO4)c2=O)n1
• InChI: InChI=1S/C21H20N4O5/c1-12-7-9-24(14-5-6-16-17(10-14)29-11-28-16)20(26)18(12)21(27)25-8-3-4-15(25)19-22-13(2)23-30-19/h5-7,9-10,15H,3-4,8,11H2,1-2H3
• InChIKey: KYLNRPZCVYHORK-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 99.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one (CID 172656969) is 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one is Cc1noc(C2CCCN2C(=O)c2c(C)ccn(-c3ccc4c(c3)OCO4)c2=O)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one?

The InChIKey is KYLNRPZCVYHORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-12-7-9-24(14-5-6-16-17(10-14)29-11-28-16)20(26)18(12)21(27)25-8-3-4-15(25)19-22-13(2)23-30-19/h5-7,9-10,15H,3-4,8,11H2,1-2H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one?

1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one has a molecular weight of 408.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-4-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-one is sourced from PubChem (CID 172656969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).