(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H31N3O4 — CID 41012490

About (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 41012490) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 41012490
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1
• InChI: InChI=1S/C26H31N3O4/c1-4-28(5-2)12-7-13-29-23(19-8-6-11-27-16-19)22(25(31)26(29)32)24(30)18-9-10-21-20(15-18)14-17(3)33-21/h6,8-11,15-17,23,30H,4-5,7,12-14H2,1-3H3/b24-22+/t17-,23-/m1/s1
• InChIKey: OXIMEHCGEAYRPF-IMCUGVDMSA-N
• XLogP: 3.56
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 41012490) is (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccnc1.

What is the InChIKey of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is OXIMEHCGEAYRPF-IMCUGVDMSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-28(5-2)12-7-13-29-23(19-8-6-11-27-16-19)22(25(31)26(29)32)24(30)18-9-10-21-20(15-18)14-17(3)33-21/h6,8-11,15-17,23,30H,4-5,7,12-14H2,1-3H3/b24-22+/t17-,23-/m1/s1.

What are the key properties of (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).