2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol

C20H19NO5 — CID 11958359

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
SMILESCOc1cc2cnc(-c3ccc4c(c3)OCO4)c(CCO)c2cc1OC
InChIInChI=1S/C20H19NO5/c1-23-17-8-13-10-21-20(12-3-4-16-19(7-12)26-11-25-16)14(5-6-22)15(13)9-18(17)24-2/h3-4,7-10,22H,5-6,11H2,1-2H3
InChIKeyALYBNAFSTOOIRQ-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.18
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol

2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol (PubChem CID 11958359) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
PubChem CID11958359
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
SMILESCOc1cc2cnc(-c3ccc4c(c3)OCO4)c(CCO)c2cc1OC
InChIInChI=1S/C20H19NO5/c1-23-17-8-13-10-21-20(12-3-4-16-19(7-12)26-11-25-16)14(5-6-22)15(13)9-18(17)24-2/h3-4,7-10,22H,5-6,11H2,1-2H3
InChIKeyALYBNAFSTOOIRQ-UHFFFAOYSA-N
XLogP3.18
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
CID 90317207
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
CID 139511912
4-(1,3-benzodioxol-5-yl)-7,8-dimethoxynaphthalen-2-ol
CID 102203361
3-(1,3-benzodioxol-5-yl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083346
ethyl 4-(1,3-benzodioxol-5-yl)-2-methoxy-6-propylpyrimidine-5-carboxylate
CID 24987281
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxy-4-methoxyphenyl]methanol
CID 91035922
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyquinazolin-4-one
CID 7749326
2-(1,3-benzodioxol-5-yl)-5-methylpyridin-3-amine
CID 83918218

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol (CID 11958359) is 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol is COc1cc2cnc(-c3ccc4c(c3)OCO4)c(CCO)c2cc1OC.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol?
The InChIKey is ALYBNAFSTOOIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-23-17-8-13-10-21-20(12-3-4-16-19(7-12)26-11-25-16)14(5-6-22)15(13)9-18(17)24-2/h3-4,7-10,22H,5-6,11H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol?
2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol has a molecular weight of 353.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol is sourced from PubChem (CID 11958359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).