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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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).