methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate

C22H24N6O3 — CID 58638320

About methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate

methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate (PubChem CID 58638320) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate
• PubChem CID: 58638320
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate
• SMILES: CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)OC)cn3)c(=O)c21
• InChI: InChI=1S/C22H24N6O3/c1-3-4-12-27-19-18(25-22(27)26-10-6-5-7-11-26)14-24-28(20(19)29)15-17-9-8-16(13-23-17)21(30)31-2/h8-9,13-14H,5-7,10-12,15H2,1-2H3
• InChIKey: ZETWQQHNBSWNMY-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 95.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate (CID 58638320) is methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate is CC#CCn1c(N2CCCCC2)nc2cnn(Cc3ccc(C(=O)OC)cn3)c(=O)c21.

What is the InChIKey of methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate?

The InChIKey is ZETWQQHNBSWNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-3-4-12-27-19-18(25-22(27)26-10-6-5-7-11-26)14-24-28(20(19)29)15-17-9-8-16(13-23-17)21(30)31-2/h8-9,13-14H,5-7,10-12,15H2,1-2H3.

What are the key properties of methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate?

methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(3-but-2-ynyl-4-oxo-2-piperidin-1-ylimidazo[4,5-d]pyridazin-5-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 58638320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).