tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate

C26H30N6O4 — CID 146252114

IUPACtert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(-c4cccnn4)cc3)c2=O)CC1
InChIInChI=1S/C26H30N6O4/c1-26(2,3)36-25(35)31-15-13-30(14-16-31)23-24(34)32(18-20(28-23)6-5-17-33)21-10-8-19(9-11-21)22-7-4-12-27-29-22/h4,7-12,17-18H,5-6,13-16H2,1-3H3
InChIKeyPMZVJUOCQAGKBU-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146252114) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146252114
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Nametert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(-c4cccnn4)cc3)c2=O)CC1
InChIInChI=1S/C26H30N6O4/c1-26(2,3)36-25(35)31-15-13-30(14-16-31)23-24(34)32(18-20(28-23)6-5-17-33)21-10-8-19(9-11-21)22-7-4-12-27-29-22/h4,7-12,17-18H,5-6,13-16H2,1-3H3
InChIKeyPMZVJUOCQAGKBU-UHFFFAOYSA-N
XLogP2.88
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87386192
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate
CID 146251951
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 146252114) is tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(-c4cccnn4)cc3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is PMZVJUOCQAGKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-26(2,3)36-25(35)31-15-13-30(14-16-31)23-24(34)32(18-20(28-23)6-5-17-33)21-10-8-19(9-11-21)22-7-4-12-27-29-22/h4,7-12,17-18H,5-6,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 490.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146252114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).