1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea

C26H26N4O6 — CID 58053106

About 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea

1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea (PubChem CID 58053106) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea
• PubChem CID: 58053106
• Molecular Formula: C26H26N4O6
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.19
• IUPAC Name: 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2c1
• InChI: InChI=1S/C26H26N4O6/c1-3-27-25(34)28-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(31)29-24(26)33)14-30-13-16-5-6-18(35-2)10-19(16)23(30)32/h4-10H,3,11-14H2,1-2H3,(H2,27,28,34)(H,29,31,33)/t26-/m1/s1
• InChIKey: UGQQTLOTYAAVGH-AREMUKBSSA-N
• XLogP: 2.20
• TPSA: 129.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
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-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea (CID 58053106) is 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea is CCNC(=O)NCc1ccc2oc([C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2c1.

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

The InChIKey is UGQQTLOTYAAVGH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-3-27-25(34)28-12-15-4-7-20-17(8-15)9-21(36-20)26(11-22(31)29-24(26)33)14-30-13-16-5-6-18(35-2)10-19(16)23(30)32/h4-10H,3,11-14H2,1-2H3,(H2,27,28,34)(H,29,31,33)/t26-/m1/s1.

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

1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea has a molecular weight of 490.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea is sourced from PubChem (CID 58053106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).