(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C28H32N2O8 — CID 110277605

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 110277605) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 110277605
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCCC2)cc(OC)c1OC
• InChI: InChI=1S/C28H32N2O8/c1-34-21-14-18(15-22(35-2)27(21)36-3)24-23(25(31)17-7-8-19-20(13-17)38-16-37-19)26(32)28(33)30(24)12-11-29-9-5-4-6-10-29/h7-8,13-15,24,31H,4-6,9-12,16H2,1-3H3/b25-23+
• InChIKey: NZLSACUYFNSQAX-WJTDDFOZSA-N
• XLogP: 3.35
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 110277605) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2CCN2CCCCC2)cc(OC)c1OC.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is NZLSACUYFNSQAX-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-34-21-14-18(15-22(35-2)27(21)36-3)24-23(25(31)17-7-8-19-20(13-17)38-16-37-19)26(32)28(33)30(24)12-11-29-9-5-4-6-10-29/h7-8,13-15,24,31H,4-6,9-12,16H2,1-3H3/b25-23+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 524.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-piperidin-1-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 110277605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).