1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H25NO5 — CID 19959696

IUPAC1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(C2CN(C(C)=O)Cc3c2ccc(OC)c3OC)cc1OC
InChIInChI=1S/C21H25NO5/c1-13(23)22-11-16(14-6-8-18(24-2)20(10-14)26-4)15-7-9-19(25-3)21(27-5)17(15)12-22/h6-10,16H,11-12H2,1-5H3
InChIKeyQFXXIUHTIZKHRU-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 19959696) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID19959696
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(C2CN(C(C)=O)Cc3c2ccc(OC)c3OC)cc1OC
InChIInChI=1S/C21H25NO5/c1-13(23)22-11-16(14-6-8-18(24-2)20(10-14)26-4)15-7-9-19(25-3)21(27-5)17(15)12-22/h6-10,16H,11-12H2,1-5H3
InChIKeyQFXXIUHTIZKHRU-UHFFFAOYSA-N
XLogP3.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 19959696) is 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(C2CN(C(C)=O)Cc3c2ccc(OC)c3OC)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QFXXIUHTIZKHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-13(23)22-11-16(14-6-8-18(24-2)20(10-14)26-4)15-7-9-19(25-3)21(27-5)17(15)12-22/h6-10,16H,11-12H2,1-5H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 371.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 19959696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).