7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

C21H25N5O4 — CID 112796804

About 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 112796804) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 112796804
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(ncn2CCN2CCCC2c2ccc3c(c2)OCCO3)n(C)c1=O
• InChI: InChI=1S/C21H25N5O4/c1-23-19-18(20(27)24(2)21(23)28)26(13-22-19)9-8-25-7-3-4-15(25)14-5-6-16-17(12-14)30-11-10-29-16/h5-6,12-13,15H,3-4,7-11H2,1-2H3
• InChIKey: CNRRRDBFBCWQLA-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 83.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione (CID 112796804) is 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCN2CCCC2c2ccc3c(c2)OCCO3)n(C)c1=O.

What is the InChIKey of 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is CNRRRDBFBCWQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-23-19-18(20(27)24(2)21(23)28)26(13-22-19)9-8-25-7-3-4-15(25)14-5-6-16-17(12-14)30-11-10-29-16/h5-6,12-13,15H,3-4,7-11H2,1-2H3.

What are the key properties of 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione?

7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 411.46 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 112796804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).