1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C26H38ClNO4 — CID 3052872

IUPAC1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1ccc(CC2NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC.Cl
InChIInChI=1S/C26H37NO4.ClH/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22;/h9-10,14-18,22,27H,7-8,11-13H2,1-6H3;1H
InChIKeySETKUMPEHLQWLQ-UHFFFAOYSA-N
MW464.05 g/mol
LogP5.91
Rot. Bonds10

About 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride

1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 3052872) has the molecular formula C26H38ClNO4 and a molecular weight of 464.05 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID3052872
Molecular FormulaC26H38ClNO4
Molecular Weight464.05 g/mol
Exact Mass463.25
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1ccc(CC2NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC.Cl
InChIInChI=1S/C26H37NO4.ClH/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22;/h9-10,14-18,22,27H,7-8,11-13H2,1-6H3;1H
InChIKeySETKUMPEHLQWLQ-UHFFFAOYSA-N
XLogP5.91
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.05
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride with MolForge

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Related Compounds

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3013964
6,7-diethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067834
7-ethoxy-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 166067832
4-[[(1S)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 95988928
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]acetonitrile
CID 7157147
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
(1S)-6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7157327
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
methyl 2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
CID 46274582

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 3052872) is 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride is CCOc1ccc(CC2NCCc3cc(OC(C)C)c(OC(C)C)cc32)cc1OCC.Cl.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is SETKUMPEHLQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4.ClH/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22;/h9-10,14-18,22,27H,7-8,11-13H2,1-6H3;1H.
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 464.05 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 3052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).