8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid

C₁₈H₂₆N₄O₄S — CID 87217802

About 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid

8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid (PubChem CID 87217802) has the molecular formula C₁₈H₂₆N₄O₄S and a molecular weight of 394.50 g/mol. Its IUPAC name is 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid.

Molecular Properties

• Compound Name: 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid
• PubChem CID: 87217802
• Molecular Formula: C₁₈H₂₆N₄O₄S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.17
• IUPAC Name: 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid
• SMILES: CN(C)CCc1ccc(-c2n[nH]c(=O)c3c2NCCC3)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C17H22N4O.CH4O3S/c1-21(2)11-9-12-5-7-13(8-6-12)15-16-14(4-3-10-18-16)17(22)20-19-15;1-5(2,3)4/h5-8,18H,3-4,9-11H2,1-2H3,(H,20,22);1H3,(H,2,3,4)
• InChIKey: VQXFLKKUDOHIGA-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid?

The IUPAC name of 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid (CID 87217802) is 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid.

What is the SMILES notation for 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid?

The canonical SMILES for 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid is CN(C)CCc1ccc(-c2n[nH]c(=O)c3c2NCCC3)cc1.CS(=O)(=O)O.

What is the InChIKey of 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid?

The InChIKey is VQXFLKKUDOHIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O.CH4O3S/c1-21(2)11-9-12-5-7-13(8-6-12)15-16-14(4-3-10-18-16)17(22)20-19-15;1-5(2,3)4/h5-8,18H,3-4,9-11H2,1-2H3,(H,20,22);1H3,(H,2,3,4).

What are the key properties of 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid?

8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid has a molecular weight of 394.50 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid is sourced from PubChem (CID 87217802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87217802 — identifiers, structure, computed properties (public domain)

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