(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C25H25BrN2O6 — CID 1288805

About (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 1288805) has the molecular formula C25H25BrN2O6 and a molecular weight of 529.39 g/mol. Its IUPAC name is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 1288805
• Molecular Formula: C25H25BrN2O6
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.09
• IUPAC Name: (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C(O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H25BrN2O6/c26-18-4-1-3-16(13-18)22-21(23(29)17-5-6-19-20(14-17)34-15-33-19)24(30)25(31)28(22)8-2-7-27-9-11-32-12-10-27/h1,3-6,13-14,22,29H,2,7-12,15H2/t22-/m1/s1
• InChIKey: QKINQYHHSLTVCJ-JOCHJYFZSA-N
• XLogP: 3.32
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	3.32
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 (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 1288805) is (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C(O)c1ccc2c(c1)OCO2.

What is the InChIKey of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is QKINQYHHSLTVCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25BrN2O6/c26-18-4-1-3-16(13-18)22-21(23(29)17-5-6-19-20(14-17)34-15-33-19)24(30)25(31)28(22)8-2-7-27-9-11-32-12-10-27/h1,3-6,13-14,22,29H,2,7-12,15H2/t22-/m1/s1.

What are the key properties of (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 529.39 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-bromophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1288805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).