5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione

C27H24N4O7 — CID 58053164

About 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione

5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione (PubChem CID 58053164) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 58053164
• Molecular Formula: C27H24N4O7
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.16
• IUPAC Name: 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C5(C)NC(=O)NC5=O)c(C)cc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C27H24N4O7/c1-13-6-19-15(7-18(13)26(2)23(34)29-25(36)30-26)8-20(38-19)27(10-21(32)28-24(27)35)12-31-11-14-4-5-16(37-3)9-17(14)22(31)33/h4-9H,10-12H2,1-3H3,(H,28,32,35)(H2,29,30,34,36)/t26?,27-/m1/s1
• InChIKey: CJIFUCLFDHKJHM-SSYAZFEXSA-N
• XLogP: 1.74
• TPSA: 147.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione (CID 58053164) is 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C5(C)NC(=O)NC5=O)c(C)cc4o3)CC(=O)NC1=O)C2.

What is the InChIKey of 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

The InChIKey is CJIFUCLFDHKJHM-SSYAZFEXSA-N. The full InChI is InChI=1S/C27H24N4O7/c1-13-6-19-15(7-18(13)26(2)23(34)29-25(36)30-26)8-20(38-19)27(10-21(32)28-24(27)35)12-31-11-14-4-5-16(37-3)9-17(14)22(31)33/h4-9H,10-12H2,1-3H3,(H,28,32,35)(H2,29,30,34,36)/t26?,27-/m1/s1.

What are the key properties of 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione?

5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione has a molecular weight of 516.51 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-6-methyl-1-benzofuran-5-yl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 58053164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).