About 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10162566) has the molecular formula C30H29N5O
and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 10162566 |
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| Molecular Formula | C30H29N5O |
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| Molecular Weight | 475.60 g/mol |
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| Exact Mass | 475.24 |
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| IUPAC Name | 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | Cc1ccccc1CN1CCc2ccccc2C(NCc2cncn2Cc2ccc(C#N)cc2)C1=O |
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| InChI | InChI=1S/C30H29N5O/c1-22-6-2-3-8-26(22)20-34-15-14-25-7-4-5-9-28(25)29(30(34)36)33-18-27-17-32-21-35(27)19-24-12-10-23(16-31)11-13-24/h2-13,17,21,29,33H,14-15,18-20H2,1H3 |
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| InChIKey | ATJPCVSJAZCTKM-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 73.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 475.60 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10162566) is 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is Cc1ccccc1CN1CCc2ccccc2C(NCc2cncn2Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is ATJPCVSJAZCTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-22-6-2-3-8-26(22)20-34-15-14-25-7-4-5-9-28(25)29(30(34)36)33-18-27-17-32-21-35(27)19-24-12-10-23(16-31)11-13-24/h2-13,17,21,29,33H,14-15,18-20H2,1H3.
What are the key properties of 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 475.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[3-[(2-methylphenyl)methyl]-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10162566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).