About 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one
1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 11648391) has the molecular formula C28H39N3O3
and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one.
Molecular Properties
| Compound Name | 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one |
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| PubChem CID | 11648391 |
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| Molecular Formula | C28H39N3O3 |
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| Molecular Weight | 465.64 g/mol |
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| Exact Mass | 465.30 |
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| IUPAC Name | 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one |
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| SMILES | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1 |
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| InChI | InChI=1S/C28H39N3O3/c1-21(2)28(32)31-15-13-30(14-16-31)12-5-17-34-25-10-11-26-23(18-25)19-29(3)20-27(26)22-6-8-24(33-4)9-7-22/h6-11,18,21,27H,5,12-17,19-20H2,1-4H3 |
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| InChIKey | IHQGRRRYHOHPFV-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 45.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 465.64 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one (CID 11648391) is 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1.
What is the InChIKey of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is IHQGRRRYHOHPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-21(2)28(32)31-15-13-30(14-16-31)12-5-17-34-25-10-11-26-23(18-25)19-29(3)20-27(26)22-6-8-24(33-4)9-7-22/h6-11,18,21,27H,5,12-17,19-20H2,1-4H3.
What are the key properties of 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 465.64 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 11648391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).