1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride

C23H28ClNO4 — CID 138397344

IUPAC1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride
SMILESCCOc1ccc(-c2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl
InChIInChI=1S/C23H27NO4.ClH/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23;/h9-15H,5-8H2,1-4H3;1H
InChIKeyXLXNBZYNEIRAJA-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.92
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride

1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride (PubChem CID 138397344) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride
PubChem CID138397344
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride
SMILESCCOc1ccc(-c2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl
InChIInChI=1S/C23H27NO4.ClH/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23;/h9-15H,5-8H2,1-4H3;1H
InChIKeyXLXNBZYNEIRAJA-UHFFFAOYSA-N
XLogP5.92
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-6-(3,4-diethoxyphenyl)pyridin-2-amine
CID 102753063
4-(3,4-diethoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 43141109
3-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazin-2-amine
CID 115914318
4-(3,4-diethoxyphenyl)-1,3-thiazole-2-carbaldehyde
CID 3744151
2-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]pyridine-4-carbonitrile
CID 18707123
1-(2,3-dimethoxyphenyl)-6,7-dimethoxyisoquinoline;hydrochloride
CID 3029064
4-(3,4-diethoxyphenyl)-2-phenylphthalazin-1-one
CID 4882337
2-(3,4-diethoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 71563513
[2-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrimidin-4-yl]hydrazine
CID 62251868
5-(3,4-diethoxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601830
2,5-dichloro-4-(3,4-diethoxyphenyl)phenol
CID 107663304
4-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrimidine
CID 43654747

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride?
The IUPAC name of 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride (CID 138397344) is 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride is CCOc1ccc(-c2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride?
The InChIKey is XLXNBZYNEIRAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4.ClH/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23;/h9-15H,5-8H2,1-4H3;1H.
What are the key properties of 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride?
1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride has a molecular weight of 417.93 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-6,7-diethoxyisoquinoline;hydrochloride is sourced from PubChem (CID 138397344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).