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

C14H21N3O4 — CID 114394160

IUPAC3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCC1CCCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)C1
InChIInChI=1S/C14H21N3O4/c1-10-3-2-4-16(8-10)11-5-13(19)17(15-7-11)9-12(18)6-14(20)21/h5,7,10,12,18H,2-4,6,8-9H2,1H3,(H,20,21)
InChIKeyBDYVTTKBAAYMQX-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.32
Rot. Bonds5

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

3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid (PubChem CID 114394160) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
PubChem CID114394160
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
SMILESCC1CCCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)C1
InChIInChI=1S/C14H21N3O4/c1-10-3-2-4-16(8-10)11-5-13(19)17(15-7-11)9-12(18)6-14(20)21/h5,7,10,12,18H,2-4,6,8-9H2,1H3,(H,20,21)
InChIKeyBDYVTTKBAAYMQX-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

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
3-hydroxy-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394075
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394158
2-[(2S)-2-aminopropyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 104920926
5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319
2-(2-aminopentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395377
2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetonitrile
CID 114395748
2-(5-bromo-3-methylpentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114394465
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
5-(3-methylpiperidin-1-yl)-2-(3-oxopentan-2-yl)pyridazin-3-one
CID 114396318
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The IUPAC name of 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid (CID 114394160) is 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid is CC1CCCN(c2cnn(CC(O)CC(=O)O)c(=O)c2)C1.
What is the InChIKey of 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
The InChIKey is BDYVTTKBAAYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10-3-2-4-16(8-10)11-5-13(19)17(15-7-11)9-12(18)6-14(20)21/h5,7,10,12,18H,2-4,6,8-9H2,1H3,(H,20,21).
What are the key properties of 3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid?
3-hydroxy-4-[4-(3-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-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid is sourced from PubChem (CID 114394160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).