2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid

C17H23N5O4 — CID 70190439

IUPAC2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C(=O)N2CCN(c3ccnnc3)CC2)CC1
InChIInChI=1S/C17H23N5O4/c23-15(24)11-13-2-5-21(6-3-13)16(25)17(26)22-9-7-20(8-10-22)14-1-4-18-19-12-14/h1,4,12-13H,2-3,5-11H2,(H,23,24)
InChIKeyJBRCRJWPSUUQJP-UHFFFAOYSA-N
MW361.40 g/mol
LogP-0.16
Rot. Bonds3

About 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid

2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid (PubChem CID 70190439) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid
PubChem CID70190439
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C(=O)N2CCN(c3ccnnc3)CC2)CC1
InChIInChI=1S/C17H23N5O4/c23-15(24)11-13-2-5-21(6-3-13)16(25)17(26)22-9-7-20(8-10-22)14-1-4-18-19-12-14/h1,4,12-13H,2-3,5-11H2,(H,23,24)
InChIKeyJBRCRJWPSUUQJP-UHFFFAOYSA-N
XLogP-0.16
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid (CID 70190439) is 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C(=O)N2CCN(c3ccnnc3)CC2)CC1.
What is the InChIKey of 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid?
The InChIKey is JBRCRJWPSUUQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c23-15(24)11-13-2-5-21(6-3-13)16(25)17(26)22-9-7-20(8-10-22)14-1-4-18-19-12-14/h1,4,12-13H,2-3,5-11H2,(H,23,24).
What are the key properties of 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid has a molecular weight of 361.40 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70190439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).