About 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one (PubChem CID 72668983) has the molecular formula C31H21N3O3
and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one |
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| PubChem CID | 72668983 |
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| Molecular Formula | C31H21N3O3 |
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| Molecular Weight | 483.53 g/mol |
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| Exact Mass | 483.16 |
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| IUPAC Name | 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one |
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| SMILES | Cc1cc(C#Cc2cccnc2)ccc1-n1c(C=Cc2ccc3c(c2)OCO3)nc2ccccc2c1=O |
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| InChI | InChI=1S/C31H21N3O3/c1-21-17-22(8-9-24-5-4-16-32-19-24)10-13-27(21)34-30(33-26-7-3-2-6-25(26)31(34)35)15-12-23-11-14-28-29(18-23)37-20-36-28/h2-7,10-19H,20H2,1H3 |
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| InChIKey | KWKIOYRGEIUGOL-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 66.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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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 | 483.53 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one (CID 72668983) is 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one is Cc1cc(C#Cc2cccnc2)ccc1-n1c(C=Cc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
The InChIKey is KWKIOYRGEIUGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O3/c1-21-17-22(8-9-24-5-4-16-32-19-24)10-13-27(21)34-30(33-26-7-3-2-6-25(26)31(34)35)15-12-23-11-14-28-29(18-23)37-20-36-28/h2-7,10-19H,20H2,1H3.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one?
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one has a molecular weight of 483.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethenyl]-3-[2-methyl-4-(2-pyridin-3-ylethynyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 72668983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).