1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

C20H21NO3 — CID 767409

IUPAC1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
SMILESCCc1nc(-c2ccc(OC)cc2)cc2cc(OC)c(OC)cc12
InChIInChI=1S/C20H21NO3/c1-5-17-16-12-20(24-4)19(23-3)11-14(16)10-18(21-17)13-6-8-15(22-2)9-7-13/h6-12H,5H2,1-4H3
InChIKeyBUGSYDKUGSZGRS-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.49
Rot. Bonds5

About 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline (PubChem CID 767409) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
PubChem CID767409
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
SMILESCCc1nc(-c2ccc(OC)cc2)cc2cc(OC)c(OC)cc12
InChIInChI=1S/C20H21NO3/c1-5-17-16-12-20(24-4)19(23-3)11-14(16)10-18(21-17)13-6-8-15(22-2)9-7-13/h6-12H,5H2,1-4H3
InChIKeyBUGSYDKUGSZGRS-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
The IUPAC name of 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline (CID 767409) is 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline is CCc1nc(-c2ccc(OC)cc2)cc2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
The InChIKey is BUGSYDKUGSZGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-5-17-16-12-20(24-4)19(23-3)11-14(16)10-18(21-17)13-6-8-15(22-2)9-7-13/h6-12H,5H2,1-4H3.
What are the key properties of 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline has a molecular weight of 323.39 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline is sourced from PubChem (CID 767409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).