About [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 11620342) has the molecular formula C30H38N4O3
and a molecular weight of 502.66 g/mol. Its IUPAC name is [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone |
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| PubChem CID | 11620342 |
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| Molecular Formula | C30H38N4O3 |
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| Molecular Weight | 502.66 g/mol |
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| Exact Mass | 502.29 |
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| IUPAC Name | [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone |
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| SMILES | COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1 |
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| InChI | InChI=1S/C30H38N4O3/c1-31-21-24-20-26(11-12-27(24)28(22-31)23-7-9-25(36-3)10-8-23)37-19-5-14-33-15-17-34(18-16-33)30(35)29-6-4-13-32(29)2/h4,6-13,20,28H,5,14-19,21-22H2,1-3H3 |
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| InChIKey | OJNGRQJLBMORTD-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 50.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.66 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 11620342) is [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1.
What is the InChIKey of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is OJNGRQJLBMORTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-31-21-24-20-26(11-12-27(24)28(22-31)23-7-9-25(36-3)10-8-23)37-19-5-14-33-15-17-34(18-16-33)30(35)29-6-4-13-32(29)2/h4,6-13,20,28H,5,14-19,21-22H2,1-3H3.
What are the key properties of [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 502.66 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]piperazin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 11620342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).