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

C19H16N2O4 — CID 163196306

IUPAC1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C19H16N2O4/c1-20-7-12-5-17-18(24-9-23-17)6-13(12)15-4-11-2-3-16-19(25-10-22-16)14(11)8-21-15/h2-6,8,20H,7,9-10H2,1H3
InChIKeyRIMCZMJTNGFZNC-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.08
Rot. Bonds3

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

1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine (PubChem CID 163196306) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
PubChem CID163196306
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2
InChIInChI=1S/C19H16N2O4/c1-20-7-12-5-17-18(24-9-23-17)6-13(12)15-4-11-2-3-16-19(25-10-22-16)14(11)8-21-15/h2-6,8,20H,7,9-10H2,1H3
InChIKeyRIMCZMJTNGFZNC-UHFFFAOYSA-N
XLogP3.08
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine (CID 163196306) is 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine is CNCc1cc2c(cc1-c1cc3ccc4c(c3cn1)OCO4)OCO2.
What is the InChIKey of 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The InChIKey is RIMCZMJTNGFZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-20-7-12-5-17-18(24-9-23-17)6-13(12)15-4-11-2-3-16-19(25-10-22-16)14(11)8-21-15/h2-6,8,20H,7,9-10H2,1H3.
What are the key properties of 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine has a molecular weight of 336.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 163196306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).