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

C21H23NO5 — CID 70613917

IUPAC1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline
SMILESCCOc1cc2cc(OC)c(OC)cc2c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C21H23NO5/c1-6-27-20-11-14-10-18(25-4)19(26-5)12-15(14)21(22-20)13-7-8-16(23-2)17(9-13)24-3/h7-12H,6H2,1-5H3
InChIKeyDIONQMGIBBGFFE-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.33
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline (PubChem CID 70613917) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline
PubChem CID70613917
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline
SMILESCCOc1cc2cc(OC)c(OC)cc2c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C21H23NO5/c1-6-27-20-11-14-10-18(25-4)19(26-5)12-15(14)21(22-20)13-7-8-16(23-2)17(9-13)24-3/h7-12H,6H2,1-5H3
InChIKeyDIONQMGIBBGFFE-UHFFFAOYSA-N
XLogP4.33
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline (CID 70613917) is 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline is CCOc1cc2cc(OC)c(OC)cc2c(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline?
The InChIKey is DIONQMGIBBGFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-6-27-20-11-14-10-18(25-4)19(26-5)12-15(14)21(22-20)13-7-8-16(23-2)17(9-13)24-3/h7-12H,6H2,1-5H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline?
1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline has a molecular weight of 369.42 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-ethoxy-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 70613917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).