1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone

C21H25NO4 — CID 666490

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)c(C)c1)CC2
InChIInChI=1S/C21H25NO4/c1-14-5-6-18(9-15(14)2)26-13-21(23)22-8-7-16-10-19(24-3)20(25-4)11-17(16)12-22/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyGSJFADOQFODXHE-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.28
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone (PubChem CID 666490) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone
PubChem CID666490
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)c(C)c1)CC2
InChIInChI=1S/C21H25NO4/c1-14-5-6-18(9-15(14)2)26-13-21(23)22-8-7-16-10-19(24-3)20(25-4)11-17(16)12-22/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyGSJFADOQFODXHE-UHFFFAOYSA-N
XLogP3.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone (CID 666490) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone is COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C)c(C)c1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone?
The InChIKey is GSJFADOQFODXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-5-6-18(9-15(14)2)26-13-21(23)22-8-7-16-10-19(24-3)20(25-4)11-17(16)12-22/h5-6,9-11H,7-8,12-13H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone has a molecular weight of 355.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).