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

C23H24N2O4 — CID 163362215

IUPACN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C23H24N2O4/c1-3-4-7-25(2)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-5-6-20-23(29-14-26-20)18(15)11-24-19/h5-6,8-11H,3-4,7,12-14H2,1-2H3
InChIKeyBBFCAELXDZIWJB-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.59
Rot. Bonds6

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

N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine (PubChem CID 163362215) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine
PubChem CID163362215
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC NameN-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C23H24N2O4/c1-3-4-7-25(2)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-5-6-20-23(29-14-26-20)18(15)11-24-19/h5-6,8-11H,3-4,7,12-14H2,1-2H3
InChIKeyBBFCAELXDZIWJB-UHFFFAOYSA-N
XLogP4.59
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.59
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-methylbutan-1-amine?
The IUPAC name of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine (CID 163362215) is N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-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-methylbutan-1-amine?
The canonical SMILES for N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine is CCCCN(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-methylbutan-1-amine?
The InChIKey is BBFCAELXDZIWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-4-7-25(2)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-5-6-20-23(29-14-26-20)18(15)11-24-19/h5-6,8-11H,3-4,7,12-14H2,1-2H3.
What are the key properties of N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine?
N-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 392.46 g/mol, XLogP of 4.59, 6 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-methylbutan-1-amine is sourced from PubChem (CID 163362215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).