3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one

C16H19N3O — CID 115314734

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCC3CCC(C2)N3)cc2ccccc12
InChIInChI=1S/C16H19N3O/c20-16-14-4-2-1-3-11(14)9-15(18-16)19-8-7-12-5-6-13(10-19)17-12/h1-4,9,12-13,17H,5-8,10H2,(H,18,20)
InChIKeyJWQCJZUXTAUPCY-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.86
Rot. Bonds1

About 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one

3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one (PubChem CID 115314734) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one
PubChem CID115314734
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCC3CCC(C2)N3)cc2ccccc12
InChIInChI=1S/C16H19N3O/c20-16-14-4-2-1-3-11(14)9-15(18-16)19-8-7-12-5-6-13(10-19)17-12/h1-4,9,12-13,17H,5-8,10H2,(H,18,20)
InChIKeyJWQCJZUXTAUPCY-UHFFFAOYSA-N
XLogP1.86
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one
CID 102986196
3-piperazin-1-yl-2H-isoquinolin-1-one
CID 54939199
3-[3-(methylamino)piperidin-1-yl]-2H-isoquinolin-1-one
CID 55084279
3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
CID 22931194
2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
CID 62689067
3-[3-(hydroxymethyl)-4-propylpiperazin-1-yl]-2H-isoquinolin-1-one
CID 22931250
3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 22931113
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
CID 63310153
3-(naphthalen-1-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
CID 81495523
3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid
CID 63147110
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 81495729
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847

Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one (CID 115314734) is 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one is O=c1[nH]c(N2CCC3CCC(C2)N3)cc2ccccc12.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one?
The InChIKey is JWQCJZUXTAUPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c20-16-14-4-2-1-3-11(14)9-15(18-16)19-8-7-12-5-6-13(10-19)17-12/h1-4,9,12-13,17H,5-8,10H2,(H,18,20).
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one?
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one has a molecular weight of 269.35 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 115314734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).