2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C25H32N6O3 — CID 57443035

IUPAC2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H32N6O3/c32-25(31-14-12-29(13-15-31)20-2-1-3-20)17-28-8-10-30(11-9-28)24-7-5-21(26-27-24)19-4-6-22-23(16-19)34-18-33-22/h4-7,16,20H,1-3,8-15,17-18H2
InChIKeyBNIFOFDRWKIWQS-UHFFFAOYSA-N
MW464.57 g/mol
LogP1.69
Rot. Bonds5

About 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57443035) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57443035
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1)N1CCN(C2CCC2)CC1
InChIInChI=1S/C25H32N6O3/c32-25(31-14-12-29(13-15-31)20-2-1-3-20)17-28-8-10-30(11-9-28)24-7-5-21(26-27-24)19-4-6-22-23(16-19)34-18-33-22/h4-7,16,20H,1-3,8-15,17-18H2
InChIKeyBNIFOFDRWKIWQS-UHFFFAOYSA-N
XLogP1.69
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-(6-naphthalen-2-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 57443053
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[6-(3-propan-2-ylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 57443060
ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate
CID 57443180
1-(4-cyclobutylpiperazin-1-yl)-3-[4-[6-(3,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]propan-2-one
CID 143404073
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[6-(2,5-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 57443103
2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 121059948
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]ethanone
CID 57443047
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[6-(2,3-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 57443097
3-[2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
CID 121059928
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
1-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 121059970
3-[3-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 121059971

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57443035) is 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1)N1CCN(C2CCC2)CC1.
What is the InChIKey of 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is BNIFOFDRWKIWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c32-25(31-14-12-29(13-15-31)20-2-1-3-20)17-28-8-10-30(11-9-28)24-7-5-21(26-27-24)19-4-6-22-23(16-19)34-18-33-22/h4-7,16,20H,1-3,8-15,17-18H2.
What are the key properties of 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 464.57 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57443035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).