1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone

C17H18N4O3 — CID 175652539

About 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 175652539) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 175652539
• Molecular Formula: C17H18N4O3
• Molecular Weight: 326.36 g/mol
• Exact Mass: 326.14
• IUPAC Name: 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone
• SMILES: CNc1cncc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C17H18N4O3/c1-18-16-9-19-8-12(20-16)13-3-2-6-21(13)17(22)11-4-5-14-15(7-11)24-10-23-14/h4-5,7-9,13H,2-3,6,10H2,1H3,(H,18,20)
• InChIKey: WVGVTJUEXSTAIY-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.36
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone (CID 175652539) is 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone is CNc1cncc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)n1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is WVGVTJUEXSTAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-18-16-9-19-8-12(20-16)13-3-2-6-21(13)17(22)11-4-5-14-15(7-11)24-10-23-14/h4-5,7-9,13H,2-3,6,10H2,1H3,(H,18,20).

What are the key properties of 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone?

1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 326.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175652539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).