1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide

C25H23N3O5 — CID 46461031

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46461031) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide
• PubChem CID: 46461031
• Molecular Formula: C25H23N3O5
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1cccc(OCc2ccccn2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C25H23N3O5/c29-24-12-17(15-28(24)20-7-8-22-23(14-20)32-11-10-31-22)25(30)27-18-5-3-6-21(13-18)33-16-19-4-1-2-9-26-19/h1-9,13-14,17H,10-12,15-16H2,(H,27,30)
• InChIKey: COZJVMCMSAAGNM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide (CID 46461031) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1cccc(OCc2ccccn2)c1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide?

The InChIKey is COZJVMCMSAAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-24-12-17(15-28(24)20-7-8-22-23(14-20)32-11-10-31-22)25(30)27-18-5-3-6-21(13-18)33-16-19-4-1-2-9-26-19/h1-9,13-14,17H,10-12,15-16H2,(H,27,30).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(pyridin-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46461031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).