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

C21H35N5O2 — CID 70190538

IUPAC2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CCCCCCN2CCN(c3ccnnc3)CC2)CC1
InChIInChI=1S/C21H35N5O2/c27-21(28)17-19-6-11-24(12-7-19)9-3-1-2-4-10-25-13-15-26(16-14-25)20-5-8-22-23-18-20/h5,8,18-19H,1-4,6-7,9-17H2,(H,27,28)
InChIKeyNVMNDMLTGIBNHW-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.35
Rot. Bonds10

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

2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid (PubChem CID 70190538) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid
PubChem CID70190538
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(CCCCCCN2CCN(c3ccnnc3)CC2)CC1
InChIInChI=1S/C21H35N5O2/c27-21(28)17-19-6-11-24(12-7-19)9-3-1-2-4-10-25-13-15-26(16-14-25)20-5-8-22-23-18-20/h5,8,18-19H,1-4,6-7,9-17H2,(H,27,28)
InChIKeyNVMNDMLTGIBNHW-UHFFFAOYSA-N
XLogP2.35
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.35
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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Related Compounds

2-[4-[4-[2-(Pyridazin-4-ylamino)ethyl]piperidin-1-yl]cyclohexyl]acetic acid
CID 19068083
2-[4-[4-[4-(Pyridazin-4-ylamino)butyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 19068122
2-[4-[4-[2-(Pyridazin-4-ylamino)ethyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 19068127
2-[1-[[2-Oxo-3-(1-pyridazin-4-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
CID 21833610
2-[4-(4-Pyridazin-4-ylpiperazine-1-carbonyl)cyclohexyl]acetic acid
CID 70189736
2-[4-[2-Oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
CID 70189743
2-[1-[2-Oxo-2-(4-pyridazin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 70190439
2-[4-[3-Oxo-3-(4-pyridazin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid
CID 70190444
2-[1-[6-Oxo-6-(4-pyridazin-4-ylpiperazin-1-yl)hexanoyl]piperidin-4-yl]acetic acid
CID 70190450
2-[4-[(4-Pyridazin-4-ylpiperazin-1-yl)methyl]cyclohexyl]acetic acid
CID 70190541
2-[1-[4-Oxo-4-(4-pyridazin-4-ylpiperazin-1-yl)butanoyl]piperidin-4-yl]acetic acid
CID 70190543
2-[4-(1-Pyridazin-4-ylpiperidin-1-ium-1-yl)cyclohexyl]acetic acid
CID 19068135

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid (CID 70190538) is 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(CCCCCCN2CCN(c3ccnnc3)CC2)CC1.
What is the InChIKey of 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid?
The InChIKey is NVMNDMLTGIBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c27-21(28)17-19-6-11-24(12-7-19)9-3-1-2-4-10-25-13-15-26(16-14-25)20-5-8-22-23-18-20/h5,8,18-19H,1-4,6-7,9-17H2,(H,27,28).
What are the key properties of 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid?
2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid has a molecular weight of 389.54 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(4-pyridazin-4-ylpiperazin-1-yl)hexyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70190538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).