3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline

C20H21NO3 — CID 767411

IUPAC3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1
InChIInChI=1S/C20H21NO3/c1-5-24-16-8-6-14(7-9-16)18-10-15-11-19(22-3)20(23-4)12-17(15)13(2)21-18/h6-12H,5H2,1-4H3
InChIKeyCNBDLWUHZPPYIC-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.63
Rot. Bonds5

About 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline

3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline (PubChem CID 767411) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline
PubChem CID767411
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1
InChIInChI=1S/C20H21NO3/c1-5-24-16-8-6-14(7-9-16)18-10-15-11-19(22-3)20(23-4)12-17(15)13(2)21-18/h6-12H,5H2,1-4H3
InChIKeyCNBDLWUHZPPYIC-UHFFFAOYSA-N
XLogP4.63
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline?
The IUPAC name of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline (CID 767411) is 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline?
The canonical SMILES for 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline is CCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline?
The InChIKey is CNBDLWUHZPPYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-5-24-16-8-6-14(7-9-16)18-10-15-11-19(22-3)20(23-4)12-17(15)13(2)21-18/h6-12H,5H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline?
3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline has a molecular weight of 323.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisoquinoline is sourced from PubChem (CID 767411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).