[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone

C25H27N3O3 — CID 138994776

About [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone

[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone (PubChem CID 138994776) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
• PubChem CID: 138994776
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone
• SMILES: Cc1cc(C(=O)N2CCCC2c2cccc3c2OCCO3)c(C)n1Cc1ccccn1
• InChI: InChI=1S/C25H27N3O3/c1-17-15-21(18(2)28(17)16-19-7-3-4-11-26-19)25(29)27-12-6-9-22(27)20-8-5-10-23-24(20)31-14-13-30-23/h3-5,7-8,10-11,15,22H,6,9,12-14,16H2,1-2H3
• InChIKey: UYPJJZAHVNFSAG-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone (CID 138994776) is [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone is Cc1cc(C(=O)N2CCCC2c2cccc3c2OCCO3)c(C)n1Cc1ccccn1.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone?

The InChIKey is UYPJJZAHVNFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-15-21(18(2)28(17)16-19-7-3-4-11-26-19)25(29)27-12-6-9-22(27)20-8-5-10-23-24(20)31-14-13-30-23/h3-5,7-8,10-11,15,22H,6,9,12-14,16H2,1-2H3.

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone?

[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone has a molecular weight of 417.51 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrol-3-yl]methanone is sourced from PubChem (CID 138994776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).