4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one

C14H21BrN4O — CID 114446954

IUPAC4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
SMILESCCCn1ncc(N2CCC3CCC(C2)N3)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-2-6-19-14(20)13(15)12(8-16-19)18-7-5-10-3-4-11(9-18)17-10/h8,10-11,17H,2-7,9H2,1H3
InChIKeyWCTBMJSMNNZLFF-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.75
Rot. Bonds3

About 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one

4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one (PubChem CID 114446954) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
PubChem CID114446954
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
SMILESCCCn1ncc(N2CCC3CCC(C2)N3)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-2-6-19-14(20)13(15)12(8-16-19)18-7-5-10-3-4-11(9-18)17-10/h8,10-11,17H,2-7,9H2,1H3
InChIKeyWCTBMJSMNNZLFF-UHFFFAOYSA-N
XLogP1.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047
4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445229
4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4-bromo-2-(cyclopropylmethyl)-5-(3,5-dimethylpiperazin-1-yl)pyridazin-3-one
CID 114445214
4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
CID 114430996
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one (CID 114446954) is 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one is CCCn1ncc(N2CCC3CCC(C2)N3)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one?
The InChIKey is WCTBMJSMNNZLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-2-6-19-14(20)13(15)12(8-16-19)18-7-5-10-3-4-11(9-18)17-10/h8,10-11,17H,2-7,9H2,1H3.
What are the key properties of 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one?
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one has a molecular weight of 341.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one is sourced from PubChem (CID 114446954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).