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

C22H22N2O4 — CID 163362222

IUPACN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3
InChIKeyGWNZFSPRBXKWRO-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.20
Rot. Bonds5

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

N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine (PubChem CID 163362222) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine
PubChem CID163362222
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3
InChIKeyGWNZFSPRBXKWRO-UHFFFAOYSA-N
XLogP4.20
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylethanamine?
The IUPAC name of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine (CID 163362222) is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine is CCN(CC)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-ethylethanamine?
The InChIKey is GWNZFSPRBXKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-24(4-2)11-15-8-20-21(27-12-26-20)9-16(15)18-7-14-5-6-19-22(28-13-25-19)17(14)10-23-18/h5-10H,3-4,11-13H2,1-2H3.
What are the key properties of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine?
N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylethanamine has a molecular weight of 378.43 g/mol, XLogP of 4.20, 5 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-ethylethanamine is sourced from PubChem (CID 163362222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).