About [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol
[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol (PubChem CID 11597035) has the molecular formula C26H36N2O3
and a molecular weight of 424.59 g/mol. Its IUPAC name is [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol |
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| PubChem CID | 11597035 |
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| Molecular Formula | C26H36N2O3 |
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| Molecular Weight | 424.59 g/mol |
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| Exact Mass | 424.27 |
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| IUPAC Name | [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol |
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| SMILES | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(CO)CC4)ccc32)cc1 |
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| InChI | InChI=1S/C26H36N2O3/c1-27-17-22-16-24(31-15-3-12-28-13-10-20(19-29)11-14-28)8-9-25(22)26(18-27)21-4-6-23(30-2)7-5-21/h4-9,16,20,26,29H,3,10-15,17-19H2,1-2H3 |
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| InChIKey | OHIPOORSUHEFRE-UHFFFAOYSA-N |
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| XLogP | 3.75 |
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| TPSA | 45.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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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 | 424.59 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol (CID 11597035) is [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(CO)CC4)ccc32)cc1.
What is the InChIKey of [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol?
The InChIKey is OHIPOORSUHEFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-27-17-22-16-24(31-15-3-12-28-13-10-20(19-29)11-14-28)8-9-25(22)26(18-27)21-4-6-23(30-2)7-5-21/h4-9,16,20,26,29H,3,10-15,17-19H2,1-2H3.
What are the key properties of [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol?
[1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol has a molecular weight of 424.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 11597035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).