ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate

C27H36N6O3 — CID 57443180

IUPACethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)nn2)cc1
InChIInChI=1S/C27H36N6O3/c1-2-36-27(35)22-8-6-21(7-9-22)24-10-11-25(29-28-24)32-14-12-30(13-15-32)20-26(34)33-18-16-31(17-19-33)23-4-3-5-23/h6-11,23H,2-5,12-20H2,1H3
InChIKeyJYUQAYWPZSGVAZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.14
Rot. Bonds7

About ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate

ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate (PubChem CID 57443180) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate
PubChem CID57443180
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nameethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)nn2)cc1
InChIInChI=1S/C27H36N6O3/c1-2-36-27(35)22-8-6-21(7-9-22)24-10-11-25(29-28-24)32-14-12-30(13-15-32)20-26(34)33-18-16-31(17-19-33)23-4-3-5-23/h6-11,23H,2-5,12-20H2,1H3
InChIKeyJYUQAYWPZSGVAZ-UHFFFAOYSA-N
XLogP2.14
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate with MolForge

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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-methoxypyridazin-3-yl)piperazin-1-yl]ethanone
CID 57443047
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[6-(3-propan-2-ylphenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 57443060
2-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57443035
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[6-(2,3-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 57443097
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[6-(2,5-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 57443103
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-[5-(4-propoxyphenyl)pyrazin-2-yl]piperazin-1-yl]ethanone
CID 57443003
[4-[5-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazin-2-yl]phenyl] hypofluorite
CID 58826299
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 58826231
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442402
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[5-(2-methylpiperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 57442793

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate?
The IUPAC name of ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate (CID 57443180) is ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(N3CCN(CC(=O)N4CCN(C5CCC5)CC4)CC3)nn2)cc1.
What is the InChIKey of ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate?
The InChIKey is JYUQAYWPZSGVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-2-36-27(35)22-8-6-21(7-9-22)24-10-11-25(29-28-24)32-14-12-30(13-15-32)20-26(34)33-18-16-31(17-19-33)23-4-3-5-23/h6-11,23H,2-5,12-20H2,1H3.
What are the key properties of ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate?
ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate has a molecular weight of 492.62 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]pyridazin-3-yl]benzoate is sourced from PubChem (CID 57443180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).