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

C22H37N5O2 — CID 126914211

IUPAC1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(CCN3CCCCCC3=O)CC2)n1
InChIInChI=1S/C22H37N5O2/c1-22(2,3)19-8-9-21(29)27(23-19)18-16-25-13-11-24(12-14-25)15-17-26-10-6-4-5-7-20(26)28/h8-9H,4-7,10-18H2,1-3H3
InChIKeyNPEPVCYWZNFJLM-UHFFFAOYSA-N
MW403.57 g/mol
LogP1.56
Rot. Bonds6

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

1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one (PubChem CID 126914211) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one
PubChem CID126914211
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(CCN3CCCCCC3=O)CC2)n1
InChIInChI=1S/C22H37N5O2/c1-22(2,3)19-8-9-21(29)27(23-19)18-16-25-13-11-24(12-14-25)15-17-26-10-6-4-5-7-20(26)28/h8-9H,4-7,10-18H2,1-3H3
InChIKeyNPEPVCYWZNFJLM-UHFFFAOYSA-N
XLogP1.56
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]-1,4-oxazepan-3-one
CID 126914209
6-tert-butyl-2-[2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914181
1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
CID 126910752
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927754
6-tert-butyl-2-[2-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914182
6-tert-butyl-2-[2-[4-(pyridazin-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914136
6-tert-butyl-2-[2-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914050
6-tert-butyl-2-[2-[4-[(3-hydroxyoxan-3-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914281
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
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-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914087
6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126914326

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one (CID 126914211) is 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(CCN3CCCCCC3=O)CC2)n1.
What is the InChIKey of 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one?
The InChIKey is NPEPVCYWZNFJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-22(2,3)19-8-9-21(29)27(23-19)18-16-25-13-11-24(12-14-25)15-17-26-10-6-4-5-7-20(26)28/h8-9H,4-7,10-18H2,1-3H3.
What are the key properties of 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one has a molecular weight of 403.57 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126914211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).