6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate

C30H38ClN5O4 — CID 144817552

About 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate

6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate (PubChem CID 144817552) has the molecular formula C30H38ClN5O4 and a molecular weight of 568.12 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate
• PubChem CID: 144817552
• Molecular Formula: C30H38ClN5O4
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.26
• IUPAC Name: 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate
• SMILES: CC(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C=O)nc12.COC(=O)C1CC(C(=O)N2CCN(C)C(C)(C)C2)C1
• InChI: InChI=1S/C16H14ClN3O.C14H24N2O3/c1-10(2)14-7-15(11-3-5-12(17)6-4-11)19-20-8-13(9-21)18-16(14)20;1-14(2)9-16(6-5-15(14)3)12(17)10-7-11(8-10)13(18)19-4/h3-10H,1-2H3;10-11H,5-9H2,1-4H3
• InChIKey: JNTNNVLXQYPAEA-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate?

The IUPAC name of 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate (CID 144817552) is 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate.

What is the SMILES notation for 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate?

The canonical SMILES for 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate is CC(C)c1cc(-c2ccc(Cl)cc2)nn2cc(C=O)nc12.COC(=O)C1CC(C(=O)N2CCN(C)C(C)(C)C2)C1.

What is the InChIKey of 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate?

The InChIKey is JNTNNVLXQYPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O.C14H24N2O3/c1-10(2)14-7-15(11-3-5-12(17)6-4-11)19-20-8-13(9-21)18-16(14)20;1-14(2)9-16(6-5-15(14)3)12(17)10-7-11(8-10)13(18)19-4/h3-10H,1-2H3;10-11H,5-9H2,1-4H3.

What are the key properties of 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate?

6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate has a molecular weight of 568.12 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbaldehyde;methyl 3-(3,3,4-trimethylpiperazine-1-carbonyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 144817552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).