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

C24H19N5O5 — CID 58053560

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

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053560) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053560
• Molecular Formula: C24H19N5O5
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.14
• IUPAC Name: (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-n5cncn5)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C24H19N5O5/c1-33-17-4-2-14-10-28(22(31)18(14)8-17)11-24(9-21(30)27-23(24)32)20-7-15-6-16(3-5-19(15)34-20)29-13-25-12-26-29/h2-8,12-13H,9-11H2,1H3,(H,27,30,32)/t24-/m1/s1
• InChIKey: XTYKCLFFULCXCX-XMMPIXPASA-N
• XLogP: 1.96
• TPSA: 119.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione (CID 58053560) is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione.

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

The canonical SMILES for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(-n5cncn5)ccc4o3)CC(=O)NC1=O)C2.

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

The InChIKey is XTYKCLFFULCXCX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19N5O5/c1-33-17-4-2-14-10-28(22(31)18(14)8-17)11-24(9-21(30)27-23(24)32)20-7-15-6-16(3-5-19(15)34-20)29-13-25-12-26-29/h2-8,12-13H,9-11H2,1H3,(H,27,30,32)/t24-/m1/s1.

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

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione has a molecular weight of 457.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[5-(1,2,4-triazol-1-yl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).