1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

C26H28N2O5 — CID 110580621

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (PubChem CID 110580621) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
• PubChem CID: 110580621
• Molecular Formula: C26H28N2O5
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
• SMILES: Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)c(C)c1
• InChI: InChI=1S/C26H28N2O5/c1-16-5-7-20(17(2)12-16)23-24(27-9-3-4-18(14-27)15-29)26(31)28(25(23)30)19-6-8-21-22(13-19)33-11-10-32-21/h5-8,12-13,18,29H,3-4,9-11,14-15H2,1-2H3
• InChIKey: IQAOGYLBUUNEMS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione (CID 110580621) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCCC(CO)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)c(C)c1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?

The InChIKey is IQAOGYLBUUNEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-16-5-7-20(17(2)12-16)23-24(27-9-3-4-18(14-27)15-29)26(31)28(25(23)30)19-6-8-21-22(13-19)33-11-10-32-21/h5-8,12-13,18,29H,3-4,9-11,14-15H2,1-2H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione has a molecular weight of 448.52 g/mol, XLogP of 3.06, 4 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)-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 110580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).