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

C18H15Cl2NO2 — CID 25165022

IUPAC3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCOc1cc2cc(-c3ccc(Cl)c(Cl)c3)nc(C)c2cc1OC
InChIInChI=1S/C18H15Cl2NO2/c1-10-13-9-18(23-3)17(22-2)8-12(13)7-16(21-10)11-4-5-14(19)15(20)6-11/h4-9H,1-3H3
InChIKeyWSIDLZIQGSYAER-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.53
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline (PubChem CID 25165022) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
PubChem CID25165022
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline
SMILESCOc1cc2cc(-c3ccc(Cl)c(Cl)c3)nc(C)c2cc1OC
InChIInChI=1S/C18H15Cl2NO2/c1-10-13-9-18(23-3)17(22-2)8-12(13)7-16(21-10)11-4-5-14(19)15(20)6-11/h4-9H,1-3H3
InChIKeyWSIDLZIQGSYAER-UHFFFAOYSA-N
XLogP5.53
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline?
The IUPAC name of 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline (CID 25165022) is 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline?
The canonical SMILES for 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline is COc1cc2cc(-c3ccc(Cl)c(Cl)c3)nc(C)c2cc1OC.
What is the InChIKey of 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline?
The InChIKey is WSIDLZIQGSYAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-10-13-9-18(23-3)17(22-2)8-12(13)7-16(21-10)11-4-5-14(19)15(20)6-11/h4-9H,1-3H3.
What are the key properties of 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline?
3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline has a molecular weight of 348.23 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-6,7-dimethoxy-1-methylisoquinoline is sourced from PubChem (CID 25165022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).