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

C20H18N2O4 — CID 163362220

IUPACN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine
SMILESCCNCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C20H18N2O4/c1-2-21-8-13-6-18-19(25-10-24-18)7-14(13)16-5-12-3-4-17-20(26-11-23-17)15(12)9-22-16/h3-7,9,21H,2,8,10-11H2,1H3
InChIKeyAAIHVZUDNKOBAV-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.47
Rot. Bonds4

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

N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine (PubChem CID 163362220) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine
PubChem CID163362220
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine
SMILESCCNCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C20H18N2O4/c1-2-21-8-13-6-18-19(25-10-24-18)7-14(13)16-5-12-3-4-17-20(26-11-23-17)15(12)9-22-16/h3-7,9,21H,2,8,10-11H2,1H3
InChIKeyAAIHVZUDNKOBAV-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 51
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]ethanamine?
The IUPAC name of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine (CID 163362220) is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine is CCNCc1cc2c(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]ethanamine?
The InChIKey is AAIHVZUDNKOBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-21-8-13-6-18-19(25-10-24-18)7-14(13)16-5-12-3-4-17-20(26-11-23-17)15(12)9-22-16/h3-7,9,21H,2,8,10-11H2,1H3.
What are the key properties of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine?
N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]ethanamine has a molecular weight of 350.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 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]ethanamine is sourced from PubChem (CID 163362220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).