7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C20H17NO7 — CID 11717914

IUPAC7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCOCOCc1cc2c(cc1-c1cc3cc4c(cc3c(=O)[nH]1)OCO4)OCO2
InChIInChI=1S/C20H17NO7/c1-23-8-24-7-12-4-17-18(27-10-26-17)5-13(12)15-2-11-3-16-19(28-9-25-16)6-14(11)20(22)21-15/h2-6H,7-10H2,1H3,(H,21,22)
InChIKeyGKKZRJZILCBVAV-UHFFFAOYSA-N
MW383.36 g/mol
LogP2.77
Rot. Bonds5

About 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one

7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 11717914) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID11717914
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCOCOCc1cc2c(cc1-c1cc3cc4c(cc3c(=O)[nH]1)OCO4)OCO2
InChIInChI=1S/C20H17NO7/c1-23-8-24-7-12-4-17-18(27-10-26-17)5-13(12)15-2-11-3-16-19(28-9-25-16)6-14(11)20(22)21-15/h2-6H,7-10H2,1H3,(H,21,22)
InChIKeyGKKZRJZILCBVAV-UHFFFAOYSA-N
XLogP2.77
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 11717914) is 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one is COCOCc1cc2c(cc1-c1cc3cc4c(cc3c(=O)[nH]1)OCO4)OCO2.
What is the InChIKey of 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is GKKZRJZILCBVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-23-8-24-7-12-4-17-18(27-10-26-17)5-13(12)15-2-11-3-16-19(28-9-25-16)6-14(11)20(22)21-15/h2-6H,7-10H2,1H3,(H,21,22).
What are the key properties of 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 383.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 11717914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).