2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one

C22H26ClN5O — CID 49225752

IUPAC2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(N2CCN(Cc3cccc4cccnc34)CC2)c(Cl)c1=O
InChIInChI=1S/C22H26ClN5O/c1-22(2,3)28-21(29)19(23)18(14-25-28)27-12-10-26(11-13-27)15-17-7-4-6-16-8-5-9-24-20(16)17/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWFYINSNTDWSMFR-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.52
Rot. Bonds3

About 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 49225752) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one
PubChem CID49225752
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(N2CCN(Cc3cccc4cccnc34)CC2)c(Cl)c1=O
InChIInChI=1S/C22H26ClN5O/c1-22(2,3)28-21(29)19(23)18(14-25-28)27-12-10-26(11-13-27)15-17-7-4-6-16-8-5-9-24-20(16)17/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWFYINSNTDWSMFR-UHFFFAOYSA-N
XLogP3.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 71937201
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
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8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
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8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 55598876
1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
CID 134017908
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
4-chloro-5-[4-[(2-ethyl-3-pyridinyl)methyl]piperazin-1-yl]-2-(oxan-2-yl)pyridazin-3-one
CID 167068745
8-[[4-(2,4-dinitrophenyl)piperazin-1-yl]methyl]quinoline
CID 16608785
8-chloro-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline
CID 146025679
N,N-dimethyl-4-(quinolin-8-ylmethyl)piperazine-1-sulfonamide
CID 34787759

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one (CID 49225752) is 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one is CC(C)(C)n1ncc(N2CCN(Cc3cccc4cccnc34)CC2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is WFYINSNTDWSMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-22(2,3)28-21(29)19(23)18(14-25-28)27-12-10-26(11-13-27)15-17-7-4-6-16-8-5-9-24-20(16)17/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 411.94 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[4-(quinolin-8-ylmethyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 49225752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).