4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H27N3O6S — CID 4623950

About 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4623950) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4623950
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2C(=C(O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C28H27N3O6S/c1-37-22-10-6-20(7-11-22)25-24(27(33)28(34)31(25)18-19-5-4-14-29-17-19)26(32)21-8-12-23(13-9-21)38(35,36)30-15-2-3-16-30/h4-14,17,25,32H,2-3,15-16,18H2,1H3
• InChIKey: OKVZOHWAXMMWFM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.50
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-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4623950) is 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc(S(=O)(=O)N4CCCC4)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1.

What is the InChIKey of 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is OKVZOHWAXMMWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-37-22-10-6-20(7-11-22)25-24(27(33)28(34)31(25)18-19-5-4-14-29-17-19)26(32)21-8-12-23(13-9-21)38(35,36)30-15-2-3-16-30/h4-14,17,25,32H,2-3,15-16,18H2,1H3.

What are the key properties of 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 533.61 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4623950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).