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

C26H29N3O5 — CID 3271458

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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 3271458) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• PubChem CID: 3271458
• Molecular Formula: C26H29N3O5
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.21
• IUPAC Name: 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN4CCOCC4)C3c3ccncc3)ccc2O1
• InChI: InChI=1S/C26H29N3O5/c1-17-15-20-16-19(3-4-21(20)34-17)24(30)22-23(18-5-7-27-8-6-18)29(26(32)25(22)31)10-2-9-28-11-13-33-14-12-28/h3-8,16-17,23,30H,2,9-15H2,1H3
• InChIKey: QONGUIAQCKRKFU-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 3271458) is 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN4CCOCC4)C3c3ccncc3)ccc2O1.

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

The InChIKey is QONGUIAQCKRKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17-15-20-16-19(3-4-21(20)34-17)24(30)22-23(18-5-7-27-8-6-18)29(26(32)25(22)31)10-2-9-28-11-13-33-14-12-28/h3-8,16-17,23,30H,2,9-15H2,1H3.

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

4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 463.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3271458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).