(4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H27BrN4O4 — CID 98169925

About (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98169925) has the molecular formula C26H27BrN4O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98169925
• Molecular Formula: C26H27BrN4O4
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.12
• IUPAC Name: (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1
• InChI: InChI=1S/C26H27BrN4O4/c1-16-5-4-8-30-21(17(2)28-25(16)30)23(32)20-22(18-6-3-7-19(27)15-18)31(26(34)24(20)33)10-9-29-11-13-35-14-12-29/h3-8,15,22,32H,9-14H2,1-2H3/b23-20+/t22-/m1/s1
• InChIKey: JRRLWOHHRKWWIO-IAMBOQNYSA-N
• XLogP: 3.47
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	3.47
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 (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98169925) is (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1.

What is the InChIKey of (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is JRRLWOHHRKWWIO-IAMBOQNYSA-N. The full InChI is InChI=1S/C26H27BrN4O4/c1-16-5-4-8-30-21(17(2)28-25(16)30)23(32)20-22(18-6-3-7-19(27)15-18)31(26(34)24(20)33)10-9-29-11-13-35-14-12-29/h3-8,15,22,32H,9-14H2,1-2H3/b23-20+/t22-/m1/s1.

What are the key properties of (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 539.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98169925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).