2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid

C13H20N4O3 — CID 114394158

IUPAC2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCC1CCCN(c2cnn(CC(N)C(=O)O)c(=O)c2)C1
InChIInChI=1S/C13H20N4O3/c1-9-3-2-4-16(7-9)10-5-12(18)17(15-6-10)8-11(14)13(19)20/h5-6,9,11H,2-4,7-8,14H2,1H3,(H,19,20)
InChIKeyFYBBBGIEROUEGP-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.11
Rot. Bonds4

About 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid

2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid (PubChem CID 114394158) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
PubChem CID114394158
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
SMILESCC1CCCN(c2cnn(CC(N)C(=O)O)c(=O)c2)C1
InChIInChI=1S/C13H20N4O3/c1-9-3-2-4-16(7-9)10-5-12(18)17(15-6-10)8-11(14)13(19)20/h5-6,9,11H,2-4,7-8,14H2,1H3,(H,19,20)
InChIKeyFYBBBGIEROUEGP-UHFFFAOYSA-N
XLogP-0.11
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
2-[(2S)-2-aminopropyl]-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 104920926
3-hydroxy-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]butanoic acid
CID 114394160
2-(2-aminopentyl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114395377
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
5-(3-methylpiperidin-1-yl)-2-(2-oxopropyl)pyridazin-3-one
CID 114396319
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-(3-oxopentan-2-yl)pyridazin-3-one
CID 114396318
5-(3-methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106
2-amino-3-[4-(3-methoxypyrrolidin-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 114394188

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid (CID 114394158) is 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid is CC1CCCN(c2cnn(CC(N)C(=O)O)c(=O)c2)C1.
What is the InChIKey of 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
The InChIKey is FYBBBGIEROUEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-3-2-4-16(7-9)10-5-12(18)17(15-6-10)8-11(14)13(19)20/h5-6,9,11H,2-4,7-8,14H2,1H3,(H,19,20).
What are the key properties of 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid?
2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid is sourced from PubChem (CID 114394158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).