3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid

C14H21N3O4 — CID 114394075

IUPAC3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCC1CCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)CC1
InChIInChI=1S/C14H21N3O4/c1-10-2-4-16(5-3-10)11-6-13(19)17(15-8-11)9-12(18)7-14(20)21/h6,8,10,12,18H,2-5,7,9H2,1H3,(H,20,21)
InChIKeyKQFYCQLZSILLRM-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.32
Rot. Bonds5

About 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid

3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid (PubChem CID 114394075) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
PubChem CID114394075
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCC1CCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)CC1
InChIInChI=1S/C14H21N3O4/c1-10-2-4-16(5-3-10)11-6-13(19)17(15-8-11)9-12(18)7-14(20)21/h6,8,10,12,18H,2-5,7,9H2,1H3,(H,20,21)
InChIKeyKQFYCQLZSILLRM-UHFFFAOYSA-N
XLogP0.32
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394160
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
2-(3-hydroxy-2-methylpropyl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114396617
2-methyl-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanethioamide
CID 114395835
2-(2-hydroxybutyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114396727
2-(2-hydroxypentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114397165
2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-prop-2-ynylacetamide
CID 114396762
2-[3-methoxy-2-(methylamino)propyl]-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 107506454
5-(4-methylpiperidin-1-yl)-2-[2-(2-methylpropylamino)ethyl]pyridazin-3-one
CID 114397711
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394158
2-(2-cyclopentyl-2-hydroxyethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114397054
5-(4-methylpiperidin-1-yl)-2-[[1-(sulfanylmethyl)cyclopropyl]methyl]pyridazin-3-one
CID 114399120

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid (CID 114394075) is 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid is CC1CCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)CC1.
What is the InChIKey of 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The InChIKey is KQFYCQLZSILLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10-2-4-16(5-3-10)11-6-13(19)17(15-8-11)9-12(18)7-14(20)21/h6,8,10,12,18H,2-5,7,9H2,1H3,(H,20,21).
What are the key properties of 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid is sourced from PubChem (CID 114394075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).