6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one

C22H34N6O3 — CID 126914151

IUPAC6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CCOCC4)o3)CC2)n1
InChIInChI=1S/C22H34N6O3/c1-22(2,3)18-4-5-20(29)28(25-18)13-12-26-8-10-27(11-9-26)16-19-23-24-21(31-19)17-6-14-30-15-7-17/h4-5,17H,6-16H2,1-3H3
InChIKeyFCGIUQVDCMXWAY-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.64
Rot. Bonds6

About 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914151) has the molecular formula C22H34N6O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
PubChem CID126914151
Molecular FormulaC22H34N6O3
Molecular Weight430.55 g/mol
Exact Mass430.27
IUPAC Name6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CCOCC4)o3)CC2)n1
InChIInChI=1S/C22H34N6O3/c1-22(2,3)18-4-5-20(29)28(25-18)13-12-26-8-10-27(11-9-26)16-19-23-24-21(31-19)17-6-14-30-15-7-17/h4-5,17H,6-16H2,1-3H3
InChIKeyFCGIUQVDCMXWAY-UHFFFAOYSA-N
XLogP1.64
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914151) is 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CCOCC4)o3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is FCGIUQVDCMXWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O3/c1-22(2,3)18-4-5-20(29)28(25-18)13-12-26-8-10-27(11-9-26)16-19-23-24-21(31-19)17-6-14-30-15-7-17/h4-5,17H,6-16H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 430.55 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[4-[[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).