3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline

C19H17NO4 — CID 23296085

IUPAC3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCOc1cc2cc(-c3ccc4c(c3)OCO4)nc(C)c2cc1OC
InChIInChI=1S/C19H17NO4/c1-11-14-9-18(22-3)17(21-2)8-13(14)6-15(20-11)12-4-5-16-19(7-12)24-10-23-16/h4-9H,10H2,1-3H3
InChIKeyUSVVHFFPADGVFN-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.96
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline

3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline (PubChem CID 23296085) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
PubChem CID23296085
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCOc1cc2cc(-c3ccc4c(c3)OCO4)nc(C)c2cc1OC
InChIInChI=1S/C19H17NO4/c1-11-14-9-18(22-3)17(21-2)8-13(14)6-15(20-11)12-4-5-16-19(7-12)24-10-23-16/h4-9H,10H2,1-3H3
InChIKeyUSVVHFFPADGVFN-UHFFFAOYSA-N
XLogP3.96
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
4-(1,3-benzodioxol-5-yl)-2-methoxypyrimidine
CID 116903746
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
2-[3-(1,3-benzodioxol-5-yl)-6,7-dimethoxyisoquinolin-4-yl]ethanol
CID 11958359
N-[3-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]-N-methylsulfanylmethanesulfinamide
CID 143741270
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
2-(1,3-benzodioxol-5-yl)-5-methoxypyridine-4-carbonitrile
CID 116864671
3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
CID 22503396
[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857624
6-(1,3-benzodioxol-5-yl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2110872
2-(1,3-benzodioxol-5-yl)-4-chloroquinoline
CID 58658852
[5-(6,7-dimethoxy-1-methylisoquinolin-3-yl)-2,3-dimethoxyphenyl] trifluoromethanesulfonate
CID 87076985

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline (CID 23296085) is 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline is COc1cc2cc(-c3ccc4c(c3)OCO4)nc(C)c2cc1OC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline?
The InChIKey is USVVHFFPADGVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11-14-9-18(22-3)17(21-2)8-13(14)6-15(20-11)12-4-5-16-19(7-12)24-10-23-16/h4-9H,10H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline?
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline has a molecular weight of 323.35 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline is sourced from PubChem (CID 23296085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).