[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone

C28H28F3NO5 — CID 20787862

IUPAC[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H28F3NO5/c1-34-23-9-8-17(13-24(23)35-2)12-22-21-16-26(37-4)25(36-3)15-18(21)10-11-32(22)27(33)19-6-5-7-20(14-19)28(29,30)31/h5-9,13-16,22H,10-12H2,1-4H3
InChIKeyOKJRZSVZNZBWJG-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.72
Rot. Bonds7

About [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone

[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 20787862) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID20787862
Molecular FormulaC28H28F3NO5
Molecular Weight515.53 g/mol
Exact Mass515.19
IUPAC Name[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H28F3NO5/c1-34-23-9-8-17(13-24(23)35-2)12-22-21-16-26(37-4)25(36-3)15-18(21)10-11-32(22)27(33)19-6-5-7-20(14-19)28(29,30)31/h5-9,13-16,22H,10-12H2,1-4H3
InChIKeyOKJRZSVZNZBWJG-UHFFFAOYSA-N
XLogP5.72
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4097909
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
(4-chlorophenyl)-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948884
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
CID 46095333
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 43948870
[6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 4302060
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797008
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5093480
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095266

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 20787862) is [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is OKJRZSVZNZBWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-34-23-9-8-17(13-24(23)35-2)12-22-21-16-26(37-4)25(36-3)15-18(21)10-11-32(22)27(33)19-6-5-7-20(14-19)28(29,30)31/h5-9,13-16,22H,10-12H2,1-4H3.
What are the key properties of [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone?
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 515.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 20787862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).