About 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione (PubChem CID 22923434) has the molecular formula C25H25ClN6O6
and a molecular weight of 540.96 g/mol. Its IUPAC name is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione.
Molecular Properties
| Compound Name | 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione |
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| PubChem CID | 22923434 |
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| Molecular Formula | C25H25ClN6O6 |
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| Molecular Weight | 540.96 g/mol |
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| Exact Mass | 540.15 |
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| IUPAC Name | 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione |
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| SMILES | CCn1c(=O)n(C2CCN(c3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21 |
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| InChI | InChI=1S/C25H25ClN6O6/c1-4-30-19-6-5-15(32(35)36)11-17(19)23(33)31(25(30)34)14-7-9-29(10-8-14)22-16-12-20(37-2)21(38-3)13-18(16)27-24(26)28-22/h5-6,11-14H,4,7-10H2,1-3H3 |
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| InChIKey | SGUQPGZUDHUFGU-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 134.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.96 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?
The IUPAC name of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione (CID 22923434) is 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione is CCn1c(=O)n(C2CCN(c3nc(Cl)nc4cc(OC)c(OC)cc34)CC2)c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?
The InChIKey is SGUQPGZUDHUFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O6/c1-4-30-19-6-5-15(32(35)36)11-17(19)23(33)31(25(30)34)14-7-9-29(10-8-14)22-16-12-20(37-2)21(38-3)13-18(16)27-24(26)28-22/h5-6,11-14H,4,7-10H2,1-3H3.
What are the key properties of 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione?
3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione has a molecular weight of 540.96 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-1-ethyl-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 22923434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).