[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C29H30F3NO7 — CID 4097909

IUPAC[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC2
InChIInChI=1S/C29H30F3NO7/c1-35-23-11-17-9-10-33(28(34)18-12-25(37-3)27(39-5)26(13-18)38-4)22(21(17)15-24(23)36-2)16-40-20-8-6-7-19(14-20)29(30,31)32/h6-8,11-15,22H,9-10,16H2,1-5H3
InChIKeyCADDMEMGAGNJAX-UHFFFAOYSA-N
MW561.55 g/mol
LogP5.57
Rot. Bonds9

About [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 4097909) has the molecular formula C29H30F3NO7 and a molecular weight of 561.55 g/mol. Its IUPAC name is [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID4097909
Molecular FormulaC29H30F3NO7
Molecular Weight561.55 g/mol
Exact Mass561.20
IUPAC Name[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC2
InChIInChI=1S/C29H30F3NO7/c1-35-23-11-17-9-10-33(28(34)18-12-25(37-3)27(39-5)26(13-18)38-4)22(21(17)15-24(23)36-2)16-40-20-8-6-7-19(14-20)29(30,31)32/h6-8,11-15,22H,9-10,16H2,1-5H3
InChIKeyCADDMEMGAGNJAX-UHFFFAOYSA-N
XLogP5.57
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 43948870
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 43948876
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
CID 43948924
N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 44959607
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 4097909) is [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC2.
What is the InChIKey of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CADDMEMGAGNJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO7/c1-35-23-11-17-9-10-33(28(34)18-12-25(37-3)27(39-5)26(13-18)38-4)22(21(17)15-24(23)36-2)16-40-20-8-6-7-19(14-20)29(30,31)32/h6-8,11-15,22H,9-10,16H2,1-5H3.
What are the key properties of [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 561.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 4097909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).