About N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide (PubChem CID 97046203) has the molecular formula C26H21N5O3
and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide.
Molecular Properties
| Compound Name | N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide |
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| PubChem CID | 97046203 |
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| Molecular Formula | C26H21N5O3 |
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| Molecular Weight | 451.49 g/mol |
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| Exact Mass | 451.16 |
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| IUPAC Name | N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide |
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| SMILES | O=C(N[C@@H](C(=O)N/N=C/C=C\c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1 |
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| InChI | InChI=1S/C26H21N5O3/c32-24(19-13-5-2-6-14-19)28-23(22-20-15-7-8-16-21(20)25(33)31-29-22)26(34)30-27-17-9-12-18-10-3-1-4-11-18/h1-17,23H,(H,28,32)(H,30,34)(H,31,33)/b12-9-,27-17+/t23-/m1/s1 |
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| InChIKey | LOLLBPPCWUFRJZ-XAXGOLKGSA-N |
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| XLogP | 3.21 |
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| TPSA | 116.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 451.49 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide?
The IUPAC name of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide (CID 97046203) is N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide.
What is the SMILES notation for N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide?
The canonical SMILES for N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide is O=C(N[C@@H](C(=O)N/N=C/C=C\c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide?
The InChIKey is LOLLBPPCWUFRJZ-XAXGOLKGSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-24(19-13-5-2-6-14-19)28-23(22-20-15-7-8-16-21(20)25(33)31-29-22)26(34)30-27-17-9-12-18-10-3-1-4-11-18/h1-17,23H,(H,28,32)(H,30,34)(H,31,33)/b12-9-,27-17+/t23-/m1/s1.
What are the key properties of N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide?
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 97046203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).