4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one

C21H35N5O3 — CID 126914209

IUPAC4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(CCN3CCCOCC3=O)CC2)n1
InChIInChI=1S/C21H35N5O3/c1-21(2,3)18-5-6-19(27)26(22-18)15-13-24-10-8-23(9-11-24)12-14-25-7-4-16-29-17-20(25)28/h5-6H,4,7-17H2,1-3H3
InChIKeyCSGOQPXEMMNGHL-UHFFFAOYSA-N
MW405.54 g/mol
LogP0.41
Rot. Bonds6

About 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one

4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one (PubChem CID 126914209) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one
PubChem CID126914209
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(CCN3CCCOCC3=O)CC2)n1
InChIInChI=1S/C21H35N5O3/c1-21(2,3)18-5-6-19(27)26(22-18)15-13-24-10-8-23(9-11-24)12-14-25-7-4-16-29-17-20(25)28/h5-6H,4,7-17H2,1-3H3
InChIKeyCSGOQPXEMMNGHL-UHFFFAOYSA-N
XLogP0.41
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one with MolForge

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Related Compounds

1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one
CID 126914211
6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914281
4-[2-[4-[(3-methyl-6-oxopyridazin-1-yl)methyl]piperidin-1-yl]ethyl]-1,4-oxazepan-3-one
CID 126864129
6-tert-butyl-2-[2-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914182
6-tert-butyl-2-[[1-(2-morpholin-4-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927752
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
6-tert-butyl-2-[2-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913973
6-tert-butyl-2-[2-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914136
6-tert-butyl-2-[2-[4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914087
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754
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
6-tert-butyl-2-[2-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914050

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one (CID 126914209) is 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(CCN3CCCOCC3=O)CC2)n1.
What is the InChIKey of 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one?
The InChIKey is CSGOQPXEMMNGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-21(2,3)18-5-6-19(27)26(22-18)15-13-24-10-8-23(9-11-24)12-14-25-7-4-16-29-17-20(25)28/h5-6H,4,7-17H2,1-3H3.
What are the key properties of 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one?
4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one has a molecular weight of 405.54 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 126914209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).