1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline

C24H29NO4 — CID 3280

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IUPAC1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
SMILESCCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
InChIInChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeyZOWYFYXTIWQBEP-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.42
Rot. Bonds10

About 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline (PubChem CID 3280) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
PubChem CID3280
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline
SMILESCCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC
InChIInChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3
InChIKeyZOWYFYXTIWQBEP-UHFFFAOYSA-N
XLogP5.42
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Coptisine
CID 72322
Papaverine Hydrochloride
CID 6084
Berberine chloride
CID 12456
Ethaverine Hydrochloride
CID 5702159
Berberine, sulfate
CID 5351462
Palmatine
CID 19009
Moxaverine
CID 70882
Columbamine
CID 72310
Palmatine Chloride
CID 73442
Berberrubine
CID 72704

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline (CID 3280) is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline is CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline?
The InChIKey is ZOWYFYXTIWQBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3.
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline?
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline has a molecular weight of 395.50 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline is sourced from PubChem (CID 3280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).