About [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
[1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22891988) has the molecular formula C32H33N5O
and a molecular weight of 503.65 g/mol. Its IUPAC name is [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 22891988 |
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| Molecular Formula | C32H33N5O |
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| Molecular Weight | 503.65 g/mol |
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| Exact Mass | 503.27 |
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| IUPAC Name | [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | Cc1ccc(Cn2cncc2Cn2cc(C(=O)N3CCN(C)CC3)c(-c3cccc4ccccc34)c2)cc1 |
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| InChI | InChI=1S/C32H33N5O/c1-24-10-12-25(13-11-24)19-37-23-33-18-27(37)20-35-21-30(29-9-5-7-26-6-3-4-8-28(26)29)31(22-35)32(38)36-16-14-34(2)15-17-36/h3-13,18,21-23H,14-17,19-20H2,1-2H3 |
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| InChIKey | UXZANYHIIBRTIC-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 46.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.65 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 22891988) is [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(Cn2cncc2Cn2cc(C(=O)N3CCN(C)CC3)c(-c3cccc4ccccc34)c2)cc1.
What is the InChIKey of [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UXZANYHIIBRTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-24-10-12-25(13-11-24)19-37-23-33-18-27(37)20-35-21-30(29-9-5-7-26-6-3-4-8-28(26)29)31(22-35)32(38)36-16-14-34(2)15-17-36/h3-13,18,21-23H,14-17,19-20H2,1-2H3.
What are the key properties of [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 503.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22891988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).