1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

C20H21NO4 — CID 4680

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IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChIKeyXQYZDYMELSJDRZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.86
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline (PubChem CID 4680) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
PubChem CID4680
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
SMILESCOc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChIKeyXQYZDYMELSJDRZ-UHFFFAOYSA-N
XLogP3.86
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Berberine
CID 2353
Coptisine
CID 72322
Papaverine Hydrochloride
CID 6084
Berberine chloride
CID 12456
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Berberine, sulfate
CID 5351462
Palmatine
CID 19009
Moxaverine
CID 70882
Columbamine
CID 72310
Nitidine, chloride
CID 25659
Palmatine Chloride
CID 73442

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline (CID 4680) is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline is COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline?
The InChIKey is XQYZDYMELSJDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline?
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline has a molecular weight of 339.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 4680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).