About (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium (PubChem CID 157177876) has the molecular formula C23H30NO2Y-
and a molecular weight of 441.40 g/mol. Its IUPAC name is (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium.
Molecular Properties
| Compound Name | (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium |
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| PubChem CID | 157177876 |
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| Molecular Formula | C23H30NO2Y- |
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| Molecular Weight | 441.40 g/mol |
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| Exact Mass | 441.13 |
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| IUPAC Name | (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium |
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| SMILES | CC.Cc1[c-]cc(CC(=O)[C@@](C)(O)CN2CCc3ccccc3C2)cc1.[Y] |
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| InChI | InChI=1S/C21H24NO2.C2H6.Y/c1-16-7-9-17(10-8-16)13-20(23)21(2,24)15-22-12-11-18-5-3-4-6-19(18)14-22;1-2;/h3-7,9-10,24H,11-15H2,1-2H3;1-2H3;/q-1;;/t21-;;/m0../s1 |
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| InChIKey | SLEXIGOJEUXQSG-FGJQBABTSA-N |
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| XLogP | 3.74 |
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| TPSA | 40.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.40 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium?
The IUPAC name of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium (CID 157177876) is (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium.
What is the SMILES notation for (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium?
The canonical SMILES for (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium is CC.Cc1[c-]cc(CC(=O)[C@@](C)(O)CN2CCc3ccccc3C2)cc1.[Y].
What is the InChIKey of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium?
The InChIKey is SLEXIGOJEUXQSG-FGJQBABTSA-N. The full InChI is InChI=1S/C21H24NO2.C2H6.Y/c1-16-7-9-17(10-8-16)13-20(23)21(2,24)15-22-12-11-18-5-3-4-6-19(18)14-22;1-2;/h3-7,9-10,24H,11-15H2,1-2H3;1-2H3;/q-1;;/t21-;;/m0../s1.
What are the key properties of (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium?
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium has a molecular weight of 441.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium is sourced from PubChem (CID 157177876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).