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

C21H20N2O4 — CID 163362219

IUPACN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C21H20N2O4/c1-3-23(2)10-14-7-19-20(26-11-25-19)8-15(14)17-6-13-4-5-18-21(27-12-24-18)16(13)9-22-17/h4-9H,3,10-12H2,1-2H3
InChIKeyVWNTUBSXKCPBPK-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.81
Rot. Bonds4

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

N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine (PubChem CID 163362219) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine
PubChem CID163362219
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C21H20N2O4/c1-3-23(2)10-14-7-19-20(26-11-25-19)8-15(14)17-6-13-4-5-18-21(27-12-24-18)16(13)9-22-17/h4-9H,3,10-12H2,1-2H3
InChIKeyVWNTUBSXKCPBPK-UHFFFAOYSA-N
XLogP3.81
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine (CID 163362219) is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine is CCN(C)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2.
What is the InChIKey of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine?
The InChIKey is VWNTUBSXKCPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-23(2)10-14-7-19-20(26-11-25-19)8-15(14)17-6-13-4-5-18-21(27-12-24-18)16(13)9-22-17/h4-9H,3,10-12H2,1-2H3.
What are the key properties of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine?
N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine has a molecular weight of 364.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 163362219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).