3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline

C21H23NO4 — CID 1119276

IUPAC3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline
SMILESCCc1nc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12
InChIInChI=1S/C21H23NO4/c1-6-16-15-12-21(26-5)20(25-4)11-14(15)9-17(22-16)13-7-8-18(23-2)19(10-13)24-3/h7-12H,6H2,1-5H3
InChIKeyZPFSDHHSBZSESO-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.50
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline

3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline (PubChem CID 1119276) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline
PubChem CID1119276
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline
SMILESCCc1nc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12
InChIInChI=1S/C21H23NO4/c1-6-16-15-12-21(26-5)20(25-4)11-14(15)9-17(22-16)13-7-8-18(23-2)19(10-13)24-3/h7-12H,6H2,1-5H3
InChIKeyZPFSDHHSBZSESO-UHFFFAOYSA-N
XLogP4.50
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Berberine chloride
CID 12456
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Palmatine
CID 19009
Moxaverine
CID 70882
Columbamine
CID 72310
Palmatine Chloride
CID 73442
Coralyne chloride
CID 23306
Jatrorrhizine
CID 72323

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline (CID 1119276) is 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline is CCc1nc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline?
The InChIKey is ZPFSDHHSBZSESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-6-16-15-12-21(26-5)20(25-4)11-14(15)9-17(22-16)13-7-8-18(23-2)19(10-13)24-3/h7-12H,6H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline?
3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline has a molecular weight of 353.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 1119276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).