About 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide
4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135426899) has the molecular formula C28H22N6O4
and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.
Molecular Properties
| Compound Name | 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide |
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| PubChem CID | 135426899 |
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| Molecular Formula | C28H22N6O4 |
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| Molecular Weight | 506.52 g/mol |
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| Exact Mass | 506.17 |
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| IUPAC Name | 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide |
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| SMILES | C#CCN(Cc1ccc2nc(CC#N)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1 |
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| InChI | InChI=1S/C28H22N6O4/c1-2-14-33(18-20-6-11-25-24(16-20)28(36)32-26(31-25)12-13-29)22-9-7-21(8-10-22)27(35)30-17-19-4-3-5-23(15-19)34(37)38/h1,3-11,15-16H,12,14,17-18H2,(H,30,35)(H,31,32,36) |
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| InChIKey | DBGWFNWUWDPSAM-UHFFFAOYSA-N |
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| XLogP | 3.47 |
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| TPSA | 145.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.52 |
| LogP ≤ 5 | 3.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The IUPAC name of 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide (CID 135426899) is 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The canonical SMILES for 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is C#CCN(Cc1ccc2nc(CC#N)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
The InChIKey is DBGWFNWUWDPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O4/c1-2-14-33(18-20-6-11-25-24(16-20)28(36)32-26(31-25)12-13-29)22-9-7-21(8-10-22)27(35)30-17-19-4-3-5-23(15-19)34(37)38/h1,3-11,15-16H,12,14,17-18H2,(H,30,35)(H,31,32,36).
What are the key properties of 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide?
4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 506.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyanomethyl)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135426899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).