1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C26H31N3O4 — CID 46420241

About 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 46420241) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 46420241
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: COc1ccc(C2CCCN2C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1OC
• InChI: InChI=1S/C26H31N3O4/c1-17(2)18-7-9-19(10-8-18)26-27-24(33-28-26)13-14-25(30)29-15-5-6-21(29)20-11-12-22(31-3)23(16-20)32-4/h7-12,16-17,21H,5-6,13-15H2,1-4H3
• InChIKey: JWVOEDCXVKDODG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 46420241) is 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1ccc(C2CCCN2C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is JWVOEDCXVKDODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-17(2)18-7-9-19(10-8-18)26-27-24(33-28-26)13-14-25(30)29-15-5-6-21(29)20-11-12-22(31-3)23(16-20)32-4/h7-12,16-17,21H,5-6,13-15H2,1-4H3.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 449.55 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 46420241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).