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

C24H27N3O4 — CID 4503499

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

1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 4503499) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 4503499
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3cccnc3)ccc2O1
• InChI: InChI=1S/C24H27N3O4/c1-15-12-18-13-16(7-8-19(18)31-15)22(28)20-21(17-6-4-9-25-14-17)27(24(30)23(20)29)11-5-10-26(2)3/h4,6-9,13-15,21,28H,5,10-12H2,1-3H3
• InChIKey: WXLNRRNLKMSAFK-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.78
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 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 4503499) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3cccnc3)ccc2O1.

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

The InChIKey is WXLNRRNLKMSAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15-12-18-13-16(7-8-19(18)31-15)22(28)20-21(17-6-4-9-25-14-17)27(24(30)23(20)29)11-5-10-26(2)3/h4,6-9,13-15,21,28H,5,10-12H2,1-3H3.

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

1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 421.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4503499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).