1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid

C13H17N3O5 — CID 63123642

IUPAC1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2[nH]c(=O)ccc2=O)CC1
InChIInChI=1S/C13H17N3O5/c1-13(12(20)21)4-6-15(7-5-13)11(19)8-16-10(18)3-2-9(17)14-16/h2-3H,4-8H2,1H3,(H,14,17)(H,20,21)
InChIKeyHTXRFFBAWKCSAC-UHFFFAOYSA-N
MW295.29 g/mol
LogP-0.75
Rot. Bonds3

About 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123642) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID63123642
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2[nH]c(=O)ccc2=O)CC1
InChIInChI=1S/C13H17N3O5/c1-13(12(20)21)4-6-15(7-5-13)11(19)8-16-10(18)3-2-9(17)14-16/h2-3H,4-8H2,1H3,(H,14,17)(H,20,21)
InChIKeyHTXRFFBAWKCSAC-UHFFFAOYSA-N
XLogP-0.75
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylic acid
CID 43354127
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]butanoic acid
CID 43359933
methyl 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidine-4-carboxylate
CID 43404797
4-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-propan-2-ylamino]butanoic acid
CID 60826283
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-3-yl]acetic acid
CID 62689731
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133968
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144532
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146571
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612964
3-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]pentanoic acid
CID 81065297
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106742017
2-[[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 115429406

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid (CID 63123642) is 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Cn2[nH]c(=O)ccc2=O)CC1.
What is the InChIKey of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is HTXRFFBAWKCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(12(20)21)4-6-15(7-5-13)11(19)8-16-10(18)3-2-9(17)14-16/h2-3H,4-8H2,1H3,(H,14,17)(H,20,21).
What are the key properties of 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).