[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

C29H26F3N3O5 — CID 5218054

IUPAC[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)COC(=O)Cn1c(C(F)(F)F)nc3ccccc31)CC2
InChIInChI=1S/C29H26F3N3O5/c1-38-23-14-19-12-13-34(27(18-8-4-3-5-9-18)20(19)15-24(23)39-2)25(36)17-40-26(37)16-35-22-11-7-6-10-21(22)33-28(35)29(30,31)32/h3-11,14-15,27H,12-13,16-17H2,1-2H3
InChIKeySFPDZKFLLBKGDR-UHFFFAOYSA-N
MW553.54 g/mol
LogP4.79
Rot. Bonds7

About [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate

[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (PubChem CID 5218054) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
PubChem CID5218054
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Name[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)COC(=O)Cn1c(C(F)(F)F)nc3ccccc31)CC2
InChIInChI=1S/C29H26F3N3O5/c1-38-23-14-19-12-13-34(27(18-8-4-3-5-9-18)20(19)15-24(23)39-2)25(36)17-40-26(37)16-35-22-11-7-6-10-21(22)33-28(35)29(30,31)32/h3-11,14-15,27H,12-13,16-17H2,1-2H3
InChIKeySFPDZKFLLBKGDR-UHFFFAOYSA-N
XLogP4.79
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.54
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(tetrazol-1-yl)acetate
CID 2426400
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one
CID 166181696
1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 92772469
[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2464554
(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate (CID 5218054) is [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)COC(=O)Cn1c(C(F)(F)F)nc3ccccc31)CC2.
What is the InChIKey of [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
The InChIKey is SFPDZKFLLBKGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O5/c1-38-23-14-19-12-13-34(27(18-8-4-3-5-9-18)20(19)15-24(23)39-2)25(36)17-40-26(37)16-35-22-11-7-6-10-21(22)33-28(35)29(30,31)32/h3-11,14-15,27H,12-13,16-17H2,1-2H3.
What are the key properties of [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate?
[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate has a molecular weight of 553.54 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 5218054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).