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

C18H26N4O4S — CID 87217802

IUPAC8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid
SMILESCN(C)CCc1ccc(-c2n[nH]c(=O)c3c2NCCC3)cc1.CS(=O)(=O)O
InChIInChI=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)
InChIKeyVQXFLKKUDOHIGA-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.40
Rot. Bonds4

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 Name8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid
PubChem CID87217802
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name8-[4-[2-(dimethylamino)ethyl]phenyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one;methanesulfonic acid
SMILESCN(C)CCc1ccc(-c2n[nH]c(=O)c3c2NCCC3)cc1.CS(=O)(=O)O
InChIInChI=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)
InChIKeyVQXFLKKUDOHIGA-UHFFFAOYSA-N
XLogP1.40
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).