3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile

C16H17N3O2 — CID 106536648

IUPAC3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H17N3O2/c1-11(2)19(7-3-5-17)16-13-9-15-14(20-10-21-15)8-12(13)4-6-18-16/h4,6,8-9,11H,3,7,10H2,1-2H3
InChIKeyOMGBUOVKAACMHY-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.09
Rot. Bonds4

About 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile

3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile (PubChem CID 106536648) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile
PubChem CID106536648
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C16H17N3O2/c1-11(2)19(7-3-5-17)16-13-9-15-14(20-10-21-15)8-12(13)4-6-18-16/h4,6,8-9,11H,3,7,10H2,1-2H3
InChIKeyOMGBUOVKAACMHY-UHFFFAOYSA-N
XLogP3.09
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile with MolForge

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Related Compounds

N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106536534
2-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(ethyl)amino]ethanol
CID 106541393
2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
CID 106541427
3-[(1-methylimidazo[4,5-c]pyridin-4-yl)-propan-2-ylamino]propanenitrile
CID 103385215
3-[[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]-propan-2-ylamino]propanenitrile
CID 114055969
1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine
CID 106543345
N'-cyclopropyl-N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethane-1,2-diamine
CID 106543337
N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-N',2,2-trimethylpropane-1,3-diamine
CID 106540875
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
N-(2-bromoethyl)-N-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542911
2-N-(2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-N-methylpropane-1,2-diamine
CID 106543522
3-[[3-(bromomethyl)quinolin-2-yl]-propan-2-ylamino]propanenitrile
CID 107081859

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile (CID 106536648) is 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile is CC(C)N(CCC#N)c1nccc2cc3c(cc12)OCO3.
What is the InChIKey of 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile?
The InChIKey is OMGBUOVKAACMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11(2)19(7-3-5-17)16-13-9-15-14(20-10-21-15)8-12(13)4-6-18-16/h4,6,8-9,11H,3,7,10H2,1-2H3.
What are the key properties of 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile?
3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile has a molecular weight of 283.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3]dioxolo[4,5-g]isoquinolin-5-yl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 106536648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).