(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione

C27H26N4O6 — CID 58053428

About (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione (PubChem CID 58053428) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
• PubChem CID: 58053428
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccc(C(=O)N5CCNCC5)cc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C27H26N4O6/c1-36-19-5-4-18-14-31(25(34)20(18)12-19)15-27(13-23(32)29-26(27)35)22-11-16-2-3-17(10-21(16)37-22)24(33)30-8-6-28-7-9-30/h2-5,10-12,28H,6-9,13-15H2,1H3,(H,29,32,35)/t27-/m1/s1
• InChIKey: PWWGGZNNTMVMGW-HHHXNRCGSA-N
• XLogP: 1.43
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione (CID 58053428) is (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-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-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ccc(C(=O)N5CCNCC5)cc4o3)CC(=O)NC1=O)C2.

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

The InChIKey is PWWGGZNNTMVMGW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-36-19-5-4-18-14-31(25(34)20(18)12-19)15-27(13-23(32)29-26(27)35)22-11-16-2-3-17(10-21(16)37-22)24(33)30-8-6-28-7-9-30/h2-5,10-12,28H,6-9,13-15H2,1H3,(H,29,32,35)/t27-/m1/s1.

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

(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione has a molecular weight of 502.53 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[6-(piperazine-1-carbonyl)-1-benzofuran-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).