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

C24H26N2O4 — CID 163362224

IUPACN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C24H26N2O4/c1-3-5-8-26(4-2)13-17-10-22-23(29-14-28-22)11-18(17)20-9-16-6-7-21-24(30-15-27-21)19(16)12-25-20/h6-7,9-12H,3-5,8,13-15H2,1-2H3
InChIKeyKZQKDZDBFPECEU-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.98
Rot. Bonds7

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

N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine (PubChem CID 163362224) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine
PubChem CID163362224
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C24H26N2O4/c1-3-5-8-26(4-2)13-17-10-22-23(29-14-28-22)11-18(17)20-9-16-6-7-21-24(30-15-27-21)19(16)12-25-20/h6-7,9-12H,3-5,8,13-15H2,1-2H3
InChIKeyKZQKDZDBFPECEU-UHFFFAOYSA-N
XLogP4.98
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.98
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-ethylbutan-1-amine?
The IUPAC name of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine (CID 163362224) is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine is CCCCN(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-ethylbutan-1-amine?
The InChIKey is KZQKDZDBFPECEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-5-8-26(4-2)13-17-10-22-23(29-14-28-22)11-18(17)20-9-16-6-7-21-24(30-15-27-21)19(16)12-25-20/h6-7,9-12H,3-5,8,13-15H2,1-2H3.
What are the key properties of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine?
N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-ethylbutan-1-amine has a molecular weight of 406.48 g/mol, XLogP of 4.98, 7 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-ethylbutan-1-amine is sourced from PubChem (CID 163362224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).