4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid

C22H26F3NO6 — CID 11561591

IUPAC4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25NO4.C2HF3O2/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-17(22)18(10-13)23-2;3-2(4,5)1(6)7/h5-6,10-12,16,22H,7-9H2,1-4H3;(H,6,7)
InChIKeyVKLADJVGIGLFIL-UHFFFAOYSA-N
MW457.45 g/mol
LogP3.82
Rot. Bonds5

About 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid

4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid (PubChem CID 11561591) has the molecular formula C22H26F3NO6 and a molecular weight of 457.45 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid
PubChem CID11561591
Molecular FormulaC22H26F3NO6
Molecular Weight457.45 g/mol
Exact Mass457.17
IUPAC Name4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)ccc1O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25NO4.C2HF3O2/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-17(22)18(10-13)23-2;3-2(4,5)1(6)7/h5-6,10-12,16,22H,7-9H2,1-4H3;(H,6,7)
InChIKeyVKLADJVGIGLFIL-UHFFFAOYSA-N
XLogP3.82
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol;2,2,2-trifluoroacetic acid
CID 11561590
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
(1R)-1-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 163093188
(1R)-1-[[4-[5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 5316322
1-[[4-[2-hydroxy-5-[(6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 78384735
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6-ethoxy-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
CID 138744251
(1S)-1-[[4-[5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 10031670
1-[[3-[2-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 162952977
(1S)-1-(1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 56683488
1-[[4-[2-hydroxy-5-(hydroxymethyl)phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163034539
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
4-[(7-methoxy-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol
CID 11666529

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid (CID 11561591) is 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid is COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)ccc1O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid?
The InChIKey is VKLADJVGIGLFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4.C2HF3O2/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-17(22)18(10-13)23-2;3-2(4,5)1(6)7/h5-6,10-12,16,22H,7-9H2,1-4H3;(H,6,7).
What are the key properties of 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid?
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11561591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).