3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol

C27H31NO3 — CID 166812276

IUPAC3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol
SMILESCOc1cc2c(cc1OCCc1cccc(O)c1)C(c1ccc(C)cc1C)N(C)CC2
InChIInChI=1S/C27H31NO3/c1-18-8-9-23(19(2)14-18)27-24-17-26(25(30-4)16-21(24)10-12-28(27)3)31-13-11-20-6-5-7-22(29)15-20/h5-9,14-17,27,29H,10-13H2,1-4H3
InChIKeyKLYMZVFXKUUKDK-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.22
Rot. Bonds6

About 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol

3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol (PubChem CID 166812276) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol
PubChem CID166812276
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol
SMILESCOc1cc2c(cc1OCCc1cccc(O)c1)C(c1ccc(C)cc1C)N(C)CC2
InChIInChI=1S/C27H31NO3/c1-18-8-9-23(19(2)14-18)27-24-17-26(25(30-4)16-21(24)10-12-28(27)3)31-13-11-20-6-5-7-22(29)15-20/h5-9,14-17,27,29H,10-13H2,1-4H3
InChIKeyKLYMZVFXKUUKDK-UHFFFAOYSA-N
XLogP5.22
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol with MolForge

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Related Compounds

7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155573455
1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
5-[2-[[6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]-2-propan-2-ylaniline
CID 155573460
1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 167640858
1-(2,4-dimethylphenyl)-7-[2-(3-hydroxy-5-methoxyphenyl)ethoxy]-6-methoxy-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471754
7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155329434
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167615277
1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620498
7-[2-(3-carboxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;1-(2,4-dimethylphenyl)-7-[2-(3-hydroxyphenyl)ethoxy]-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]benzoic acid;1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide;1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 157444360
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
1-[7-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridin-4-ylpropan-1-one
CID 157323921
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 162258769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol?
The IUPAC name of 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol (CID 166812276) is 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol.
What is the SMILES notation for 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol?
The canonical SMILES for 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol is COc1cc2c(cc1OCCc1cccc(O)c1)C(c1ccc(C)cc1C)N(C)CC2.
What is the InChIKey of 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol?
The InChIKey is KLYMZVFXKUUKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-18-8-9-23(19(2)14-18)27-24-17-26(25(30-4)16-21(24)10-12-28(27)3)31-13-11-20-6-5-7-22(29)15-20/h5-9,14-17,27,29H,10-13H2,1-4H3.
What are the key properties of 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol?
3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol has a molecular weight of 417.55 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol is sourced from PubChem (CID 166812276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).