1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine

C15H19N3O3 — CID 106543345

IUPAC1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine
SMILESCOCC(N)CN(C)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H19N3O3/c1-18(7-11(16)8-19-2)15-12-6-14-13(20-9-21-14)5-10(12)3-4-17-15/h3-6,11H,7-9,16H2,1-2H3
InChIKeyQAFGIBSGCJTARO-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.37
Rot. Bonds5

About 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine

1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine (PubChem CID 106543345) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine
PubChem CID106543345
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine
SMILESCOCC(N)CN(C)c1nccc2cc3c(cc12)OCO3
InChIInChI=1S/C15H19N3O3/c1-18(7-11(16)8-19-2)15-12-6-14-13(20-9-21-14)5-10(12)3-4-17-15/h3-6,11H,7-9,16H2,1-2H3
InChIKeyQAFGIBSGCJTARO-UHFFFAOYSA-N
XLogP1.37
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine (CID 106543345) is 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine is COCC(N)CN(C)c1nccc2cc3c(cc12)OCO3.
What is the InChIKey of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine?
The InChIKey is QAFGIBSGCJTARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-18(7-11(16)8-19-2)15-12-6-14-13(20-9-21-14)5-10(12)3-4-17-15/h3-6,11H,7-9,16H2,1-2H3.
What are the key properties of 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine?
1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine has a molecular weight of 289.34 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methoxy-1-N-methylpropane-1,2-diamine is sourced from PubChem (CID 106543345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).