About N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 15567851) has the molecular formula C27H21Cl2N5O5
and a molecular weight of 566.40 g/mol. Its IUPAC name is N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
Molecular Properties
| Compound Name | N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide |
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| PubChem CID | 15567851 |
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| Molecular Formula | C27H21Cl2N5O5 |
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| Molecular Weight | 566.40 g/mol |
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| Exact Mass | 565.09 |
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| IUPAC Name | N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide |
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| SMILES | CC(=O)NN1C(CNC(=O)CN2C(=O)c3ccccc3C2=O)=Nc2ccc(Cl)cc2C1(O)c1ccccc1Cl |
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| InChI | InChI=1S/C27H21Cl2N5O5/c1-15(35)32-34-23(13-30-24(36)14-33-25(37)17-6-2-3-7-18(17)26(33)38)31-22-11-10-16(28)12-20(22)27(34,39)19-8-4-5-9-21(19)29/h2-12,39H,13-14H2,1H3,(H,30,36)(H,32,35) |
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| InChIKey | MHQAHXKEGYRYRS-UHFFFAOYSA-N |
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| XLogP | 3.00 |
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| TPSA | 131.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.40 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 15567851) is N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(=O)NN1C(CNC(=O)CN2C(=O)c3ccccc3C2=O)=Nc2ccc(Cl)cc2C1(O)c1ccccc1Cl.
What is the InChIKey of N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is MHQAHXKEGYRYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O5/c1-15(35)32-34-23(13-30-24(36)14-33-25(37)17-6-2-3-7-18(17)26(33)38)31-22-11-10-16(28)12-20(22)27(34,39)19-8-4-5-9-21(19)29/h2-12,39H,13-14H2,1H3,(H,30,36)(H,32,35).
What are the key properties of N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 566.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-acetamido-6-chloro-4-(2-chlorophenyl)-4-hydroxyquinazolin-2-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 15567851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).