1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

C25H27N3O5 — CID 167769833

About 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 167769833) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 167769833
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(=O)N2CCCC2C(=O)NCc2ccco2)c(C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H27N3O5/c1-16-13-20(17(2)28(16)18-7-8-22-23(14-18)33-12-11-32-22)25(30)27-9-3-6-21(27)24(29)26-15-19-5-4-10-31-19/h4-5,7-8,10,13-14,21H,3,6,9,11-12,15H2,1-2H3,(H,26,29)
• InChIKey: YWERKRVEJPGZQE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 85.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 167769833) is 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(C(=O)N2CCCC2C(=O)NCc2ccco2)c(C)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is YWERKRVEJPGZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-13-20(17(2)28(16)18-7-8-22-23(14-18)33-12-11-32-22)25(30)27-9-3-6-21(27)24(29)26-15-19-5-4-10-31-19/h4-5,7-8,10,13-14,21H,3,6,9,11-12,15H2,1-2H3,(H,26,29).

What are the key properties of 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide?

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]-N-(furan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167769833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).