5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C26H21BrN4O5 — CID 4695839

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4695839) has the molecular formula C26H21BrN4O5 and a molecular weight of 549.38 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4695839
• Molecular Formula: C26H21BrN4O5
• Molecular Weight: 549.38 g/mol
• Exact Mass: 548.07
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O
• InChI: InChI=1S/C26H21BrN4O5/c1-14-21(30-9-4-3-7-19(30)29-14)24(33)20-22(16-10-17(27)23(32)18(11-16)36-2)31(26(35)25(20)34)13-15-6-5-8-28-12-15/h3-12,22,32-33H,13H2,1-2H3
• InChIKey: QMAUNAIZCONZKF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 117.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.38
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 4695839) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O.

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

The InChIKey is QMAUNAIZCONZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O5/c1-14-21(30-9-4-3-7-19(30)29-14)24(33)20-22(16-10-17(27)23(32)18(11-16)36-2)31(26(35)25(20)34)13-15-6-5-8-28-12-15/h3-12,22,32-33H,13H2,1-2H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 549.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4695839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).