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

C13H17NO3 — CID 4839580

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(C)=O)CC2
InChIInChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3
InChIKeyOZIRLMGKOFMCJS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.61
Rot. Bonds2

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

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 4839580) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID4839580
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(C)=O)CC2
InChIInChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3
InChIKeyOZIRLMGKOFMCJS-UHFFFAOYSA-N
XLogP1.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 4839580) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(C)=O)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is OZIRLMGKOFMCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)14-5-4-10-6-12(16-2)13(17-3)7-11(10)8-14/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 235.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 4839580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).