About 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166794976) has the molecular formula C27H30N6O4
and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
Molecular Properties
| Compound Name | 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide |
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| PubChem CID | 166794976 |
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| Molecular Formula | C27H30N6O4 |
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| Molecular Weight | 502.58 g/mol |
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| Exact Mass | 502.23 |
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| IUPAC Name | 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide |
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| SMILES | CNC(=O)CCC(C=O)N1Cc2c(OC/C(N)=C/NCc3cccc(-n4ccnc4)c3)cccc2C1=O |
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| InChI | InChI=1S/C27H30N6O4/c1-29-26(35)9-8-22(16-34)33-15-24-23(27(33)36)6-3-7-25(24)37-17-20(28)14-31-13-19-4-2-5-21(12-19)32-11-10-30-18-32/h2-7,10-12,14,16,18,22,31H,8-9,13,15,17,28H2,1H3,(H,29,35)/b20-14- |
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| InChIKey | FONBFHCIBADTIU-ZHZULCJRSA-N |
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| XLogP | 1.89 |
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| TPSA | 131.58 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 502.58 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166794976) is 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1Cc2c(OC/C(N)=C/NCc3cccc(-n4ccnc4)c3)cccc2C1=O.
What is the InChIKey of 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is FONBFHCIBADTIU-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H30N6O4/c1-29-26(35)9-8-22(16-34)33-15-24-23(27(33)36)6-3-7-25(24)37-17-20(28)14-31-13-19-4-2-5-21(12-19)32-11-10-30-18-32/h2-7,10-12,14,16,18,22,31H,8-9,13,15,17,28H2,1H3,(H,29,35)/b20-14-.
What are the key properties of 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 502.58 g/mol, XLogP of 1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(Z)-2-amino-3-[(3-imidazol-1-ylphenyl)methylamino]prop-2-enoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166794976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).