6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one

C21H21NO7 — CID 11749917

IUPAC6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
SMILESCOCOCc1cc2c(cc1-c1cc3cc(OC)c(OC)cc3c(=O)[nH]1)OCO2
InChIInChI=1S/C21H21NO7/c1-24-10-27-9-13-6-19-20(29-11-28-19)7-14(13)16-4-12-5-17(25-2)18(26-3)8-15(12)21(23)22-16/h4-8H,9-11H2,1-3H3,(H,22,23)
InChIKeyICQAOWFJHORYBN-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.06
Rot. Bonds7

About 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one

6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one (PubChem CID 11749917) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
PubChem CID11749917
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
SMILESCOCOCc1cc2c(cc1-c1cc3cc(OC)c(OC)cc3c(=O)[nH]1)OCO2
InChIInChI=1S/C21H21NO7/c1-24-10-27-9-13-6-19-20(29-11-28-19)7-14(13)16-4-12-5-17(25-2)18(26-3)8-15(12)21(23)22-16/h4-8H,9-11H2,1-3H3,(H,22,23)
InChIKeyICQAOWFJHORYBN-UHFFFAOYSA-N
XLogP3.06
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.06
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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Related Compounds

7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 11717914
3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
CID 53494968
17,18-dimethoxy-5,7,11-trioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15,17,19-heptaen-14-one
CID 102133291
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one
CID 44574383
3-(6-ethenyl-1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-prop-2-enylisoquinolin-1-one
CID 53497030
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-one
CID 7749326
5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
CID 157011122
(11E)-15,16-dimethoxy-20-methyl-11-propylidene-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-19-one
CID 58747642
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
The IUPAC name of 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one (CID 11749917) is 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one is COCOCc1cc2c(cc1-c1cc3cc(OC)c(OC)cc3c(=O)[nH]1)OCO2.
What is the InChIKey of 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
The InChIKey is ICQAOWFJHORYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-24-10-27-9-13-6-19-20(29-11-28-19)7-14(13)16-4-12-5-17(25-2)18(26-3)8-15(12)21(23)22-16/h4-8H,9-11H2,1-3H3,(H,22,23).
What are the key properties of 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one has a molecular weight of 399.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 11749917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).