1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

C21H27NO4 — CID 3351200

IUPAC1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(OC)c(OC)c1)NCC2
InChIInChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(16(14)13-20(19)26-6-2)15-7-8-17(23-3)18(12-15)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3
InChIKeyJDGBKYFUXSFRMX-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.74
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3351200) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3351200
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(OC)c(OC)c1)NCC2
InChIInChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(16(14)13-20(19)26-6-2)15-7-8-17(23-3)18(12-15)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3
InChIKeyJDGBKYFUXSFRMX-UHFFFAOYSA-N
XLogP3.74
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
6,7-diethoxy-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 5178474
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
(2R)-2-[4-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenoxy]propanoic acid
CID 1273069
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline (CID 3351200) is 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(c1ccc(OC)c(OC)c1)NCC2.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JDGBKYFUXSFRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(16(14)13-20(19)26-6-2)15-7-8-17(23-3)18(12-15)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 357.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3351200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).