4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium

C28H35N3O3Y-2 — CID 155573469

IUPAC4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium
SMILESCOc1cc(CCOc2cc3c(cc2OC)CC[N-]C3c2ccc(C)cc2C)ccc1N.C[NH-].[Y]
InChIInChI=1S/C27H31N2O3.CH4N.Y/c1-17-5-7-21(18(2)13-17)27-22-16-26(25(31-4)15-20(22)9-11-29-27)32-12-10-19-6-8-23(28)24(14-19)30-3;1-2;/h5-8,13-16,27H,9-12,28H2,1-4H3;2H,1H3;/q2*-1;
InChIKeyROKRJGUGCMZZRW-UHFFFAOYSA-N
MW550.51 g/mol
LogP6.21
Rot. Bonds7

About 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium

4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium (PubChem CID 155573469) has the molecular formula C28H35N3O3Y-2 and a molecular weight of 550.51 g/mol. Its IUPAC name is 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium.

Molecular Properties

Compound Name4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium
PubChem CID155573469
Molecular FormulaC28H35N3O3Y-2
Molecular Weight550.51 g/mol
Exact Mass550.17
IUPAC Name4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium
SMILESCOc1cc(CCOc2cc3c(cc2OC)CC[N-]C3c2ccc(C)cc2C)ccc1N.C[NH-].[Y]
InChIInChI=1S/C27H31N2O3.CH4N.Y/c1-17-5-7-21(18(2)13-17)27-22-16-26(25(31-4)15-20(22)9-11-29-27)32-12-10-19-6-8-23(28)24(14-19)30-3;1-2;/h5-8,13-16,27H,9-12,28H2,1-4H3;2H,1H3;/q2*-1;
InChIKeyROKRJGUGCMZZRW-UHFFFAOYSA-N
XLogP6.21
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium with MolForge

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Related Compounds

3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]phenol
CID 166812276
1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
[3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]phenyl] 2,2,2-trifluoroacetate
CID 155284151
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-(4-amino-3-methoxyphenyl)ethoxy]-1-(4-fluoro-2-methylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 167680985
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
7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 155573464
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-[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
7-[2-(4-ethyl-3-methoxyphenyl)ethoxy]-6-methoxy-1-(4-methoxy-2-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155573455
(1R)-6,7-dimethoxy-1-[[6-[2-methoxy-4-[[(1R)-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-3-pyridinyl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 161092913
1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167618541

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium?
The IUPAC name of 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium (CID 155573469) is 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium.
What is the SMILES notation for 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium?
The canonical SMILES for 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium is COc1cc(CCOc2cc3c(cc2OC)CC[N-]C3c2ccc(C)cc2C)ccc1N.C[NH-].[Y].
What is the InChIKey of 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium?
The InChIKey is ROKRJGUGCMZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O3.CH4N.Y/c1-17-5-7-21(18(2)13-17)27-22-16-26(25(31-4)15-20(22)9-11-29-27)32-12-10-19-6-8-23(28)24(14-19)30-3;1-2;/h5-8,13-16,27H,9-12,28H2,1-4H3;2H,1H3;/q2*-1;.
What are the key properties of 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium?
4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium has a molecular weight of 550.51 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-id-7-yl]oxy]ethyl]-2-methoxyaniline;methylazanide;yttrium is sourced from PubChem (CID 155573469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).