5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one

C14H21ClN4O — CID 114444208

IUPAC5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(N(C)C2CC3CCC(C2)N3)c(Cl)c1=O
InChIInChI=1S/C14H21ClN4O/c1-3-19-14(20)13(15)12(8-16-19)18(2)11-6-9-4-5-10(7-11)17-9/h8-11,17H,3-7H2,1-2H3
InChIKeyLJXCWUVNTHBRAZ-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.64
Rot. Bonds3

About 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one

5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one (PubChem CID 114444208) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one
PubChem CID114444208
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(N(C)C2CC3CCC(C2)N3)c(Cl)c1=O
InChIInChI=1S/C14H21ClN4O/c1-3-19-14(20)13(15)12(8-16-19)18(2)11-6-9-4-5-10(7-11)17-9/h8-11,17H,3-7H2,1-2H3
InChIKeyLJXCWUVNTHBRAZ-UHFFFAOYSA-N
XLogP1.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]-4-bromo-2-ethylpyridazin-3-one
CID 114444218
4-chloro-5-[cyclopropyl(piperidin-4-ylmethyl)amino]-2-ethylpyridazin-3-one
CID 114446401
4-chloro-2-[2-(dimethylamino)ethyl]-5-[methyl(pyrrolidin-3-yl)amino]pyridazin-3-one
CID 114444942
2-benzyl-4-chloro-5-[cyclohexyl(methyl)amino]pyridazin-3-one
CID 19245497
4-chloro-2-(2-hydroxyethyl)-5-[methyl(piperidin-3-yl)amino]pyridazin-3-one
CID 114445107
4-chloro-2-[2-(dimethylamino)ethyl]-5-[methyl(piperidin-3-yl)amino]pyridazin-3-one
CID 114445081
5-[azetidin-3-yl(propyl)amino]-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446030
5-[(4-aminocyclohexyl)-ethylamino]-4-chloro-2-propylpyridazin-3-one
CID 114446229
4-chloro-5-[ethyl(piperidin-3-yl)amino]-2-propylpyridazin-3-one
CID 114445120
5-[[8-azabicyclo[3.2.1]octan-3-yl(ethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632340
4-chloro-2-ethyl-5-(thian-4-ylamino)pyridazin-3-one
CID 114443011
4-chloro-2-ethyl-5-[(4-ethylcyclohexyl)amino]pyridazin-3-one
CID 114435432

Frequently Asked Questions

What is the IUPAC name of 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one?
The IUPAC name of 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one (CID 114444208) is 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one is CCn1ncc(N(C)C2CC3CCC(C2)N3)c(Cl)c1=O.
What is the InChIKey of 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one?
The InChIKey is LJXCWUVNTHBRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-3-19-14(20)13(15)12(8-16-19)18(2)11-6-9-4-5-10(7-11)17-9/h8-11,17H,3-7H2,1-2H3.
What are the key properties of 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one?
5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one has a molecular weight of 296.80 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-4-chloro-2-ethylpyridazin-3-one is sourced from PubChem (CID 114444208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).