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

C28H29N3O6 — CID 58053781

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

(3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053781) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• PubChem CID: 58053781
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: (3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cc(C(=O)CCCN(C)C)ccc4o3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C28H29N3O6/c1-30(2)10-4-5-22(32)17-7-9-23-19(11-17)12-24(37-23)28(14-25(33)29-27(28)35)16-31-15-18-6-8-20(36-3)13-21(18)26(31)34/h6-9,11-13H,4-5,10,14-16H2,1-3H3,(H,29,33,35)/t28-/m1/s1
• InChIKey: XHWGEAAWFWUZHN-MUUNZHRXSA-N
• XLogP: 2.91
• TPSA: 109.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
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-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053781) is (3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

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

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

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

The InChIKey is XHWGEAAWFWUZHN-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-30(2)10-4-5-22(32)17-7-9-23-19(11-17)12-24(37-23)28(14-25(33)29-27(28)35)16-31-15-18-6-8-20(36-3)13-21(18)26(31)34/h6-9,11-13H,4-5,10,14-16H2,1-3H3,(H,29,33,35)/t28-/m1/s1.

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

(3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 503.56 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[5-[4-(dimethylamino)butanoyl]-1-benzofuran-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).