2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine

C20H18N2O4 — CID 5316094

IUPAC2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine
SMILESCNCCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3
InChIKeyVWHAIQHZMVRBJN-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.12
Rot. Bonds4

About 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine

2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine (PubChem CID 5316094) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine
PubChem CID5316094
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine
SMILESCNCCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3
InChIKeyVWHAIQHZMVRBJN-UHFFFAOYSA-N
XLogP3.12
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine?
The IUPAC name of 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine (CID 5316094) is 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine.
What is the SMILES notation for 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine?
The canonical SMILES for 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine is CNCCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2.
What is the InChIKey of 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine?
The InChIKey is VWHAIQHZMVRBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16-6-12-2-3-17-20(26-11-23-17)15(12)9-22-16/h2-3,6-9,21H,4-5,10-11H2,1H3.
What are the key properties of 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine?
2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine has a molecular weight of 350.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylethanamine is sourced from PubChem (CID 5316094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).