N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide

C28H22N8O3 — CID 163460373

About N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide

N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide (PubChem CID 163460373) has the molecular formula C28H22N8O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
• PubChem CID: 163460373
• Molecular Formula: C28H22N8O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide
• SMILES: Cc1cnc2ccc(-c3cccc(NC(=O)Cc4nc5ccc(-c6cccc([N+](=O)[O-])c6)nn5c4C)c3)nn12
• InChI: InChI=1S/C28H22N8O3/c1-17-16-29-26-11-9-23(32-34(17)26)19-5-3-7-21(13-19)30-28(37)15-25-18(2)35-27(31-25)12-10-24(33-35)20-6-4-8-22(14-20)36(38)39/h3-14,16H,15H2,1-2H3,(H,30,37)
• InChIKey: BOBDTHIHGJFRCV-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 132.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide?

The IUPAC name of N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide (CID 163460373) is N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide.

What is the SMILES notation for N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide?

The canonical SMILES for N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide is Cc1cnc2ccc(-c3cccc(NC(=O)Cc4nc5ccc(-c6cccc([N+](=O)[O-])c6)nn5c4C)c3)nn12.

What is the InChIKey of N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide?

The InChIKey is BOBDTHIHGJFRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O3/c1-17-16-29-26-11-9-23(32-34(17)26)19-5-3-7-21(13-19)30-28(37)15-25-18(2)35-27(31-25)12-10-24(33-35)20-6-4-8-22(14-20)36(38)39/h3-14,16H,15H2,1-2H3,(H,30,37).

What are the key properties of N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide?

N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide has a molecular weight of 518.54 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-methylimidazo[1,2-b]pyridazin-6-yl)phenyl]-2-[3-methyl-6-(3-nitrophenyl)imidazo[1,2-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 163460373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).