1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone

C22H25F3N2O4 — CID 32544513

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)Cc1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C22H25F3N2O4/c1-26(12-16-6-4-5-7-18(16)31-22(23,24)25)14-21(28)27-9-8-15-10-19(29-2)20(30-3)11-17(15)13-27/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyLIQPOJMJTYNFHW-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.62
Rot. Bonds7

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone (PubChem CID 32544513) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone
PubChem CID32544513
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)Cc1ccccc1OC(F)(F)F)CC2
InChIInChI=1S/C22H25F3N2O4/c1-26(12-16-6-4-5-7-18(16)31-22(23,24)25)14-21(28)27-9-8-15-10-19(29-2)20(30-3)11-17(15)13-27/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyLIQPOJMJTYNFHW-UHFFFAOYSA-N
XLogP3.62
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone with MolForge

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Related Compounds

2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
CID 27126970
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
CID 113167332
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605437
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-ethylanilino)ethanone
CID 109005439
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
N-(2-cyanophenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113180699
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone (CID 32544513) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone is COc1cc2c(cc1OC)CN(C(=O)CN(C)Cc1ccccc1OC(F)(F)F)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone?
The InChIKey is LIQPOJMJTYNFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-26(12-16-6-4-5-7-18(16)31-22(23,24)25)14-21(28)27-9-8-15-10-19(29-2)20(30-3)11-17(15)13-27/h4-7,10-11H,8-9,12-14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone has a molecular weight of 438.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone is sourced from PubChem (CID 32544513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).