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

C21H32N6O3 — CID 126914150

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

6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126914150) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
• PubChem CID: 126914150
• Molecular Formula: C21H32N6O3
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.25
• IUPAC Name: 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
• SMILES: CC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CCOC4)o3)CC2)n1
• InChI: InChI=1S/C21H32N6O3/c1-21(2,3)17-4-5-19(28)27(24-17)12-11-25-7-9-26(10-8-25)14-18-22-23-20(30-18)16-6-13-29-15-16/h4-5,16H,6-15H2,1-3H3
• InChIKey: GXZMUSSWVPFWAJ-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 89.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-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-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one (CID 126914150) is 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(Cc3nnc(C4CCOC4)o3)CC2)n1.

What is the InChIKey of 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?

The InChIKey is GXZMUSSWVPFWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c1-21(2,3)17-4-5-19(28)27(24-17)12-11-25-7-9-26(10-8-25)14-18-22-23-20(30-18)16-6-13-29-15-16/h4-5,16H,6-15H2,1-3H3.

What are the key properties of 6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one?

6-tert-butyl-2-[2-[4-[[5-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 416.53 g/mol, XLogP of 1.25, 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-(oxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126914150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).