2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid

C21H31N5O4 — CID 70190450

IUPAC2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CCCCC(=O)N2CCN(c3ccnnc3)CC2)CC1
InChIInChI=1S/C21H31N5O4/c27-19(25-9-6-17(7-10-25)15-21(29)30)3-1-2-4-20(28)26-13-11-24(12-14-26)18-5-8-22-23-16-18/h5,8,16-17H,1-4,6-7,9-15H2,(H,29,30)
InChIKeyHLESZGFLOIYBJA-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.40
Rot. Bonds8

About 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid

2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid (PubChem CID 70190450) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid
PubChem CID70190450
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CCCCC(=O)N2CCN(c3ccnnc3)CC2)CC1
InChIInChI=1S/C21H31N5O4/c27-19(25-9-6-17(7-10-25)15-21(29)30)3-1-2-4-20(28)26-13-11-24(12-14-26)18-5-8-22-23-16-18/h5,8,16-17H,1-4,6-7,9-15H2,(H,29,30)
InChIKeyHLESZGFLOIYBJA-UHFFFAOYSA-N
XLogP1.40
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid (CID 70190450) is 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)CCCCC(=O)N2CCN(c3ccnnc3)CC2)CC1.
What is the InChIKey of 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid?
The InChIKey is HLESZGFLOIYBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-19(25-9-6-17(7-10-25)15-21(29)30)3-1-2-4-20(28)26-13-11-24(12-14-26)18-5-8-22-23-16-18/h5,8,16-17H,1-4,6-7,9-15H2,(H,29,30).
What are the key properties of 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid?
2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70190450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).