About [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol
[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 139838763) has the molecular formula C26H30N8O3
and a molecular weight of 502.58 g/mol. Its IUPAC name is [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol |
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| PubChem CID | 139838763 |
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| Molecular Formula | C26H30N8O3 |
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| Molecular Weight | 502.58 g/mol |
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| Exact Mass | 502.24 |
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| IUPAC Name | [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol |
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| SMILES | CCNc1cc2nc(-n3ccnc3)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C26H30N8O3/c1-2-28-22-14-21-20(13-24(22)34(36)37)25(31-26(30-21)33-12-9-27-17-33)29-15-19-5-3-4-6-23(19)32-10-7-18(16-35)8-11-32/h3-6,9,12-14,17-18,28,35H,2,7-8,10-11,15-16H2,1H3,(H,29,30,31) |
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| InChIKey | BCWOZFAYJYFBOT-UHFFFAOYSA-N |
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| XLogP | 3.98 |
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| TPSA | 134.27 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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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 | 502.58 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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 [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol (CID 139838763) is [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is CCNc1cc2nc(-n3ccnc3)nc(NCc3ccccc3N3CCC(CO)CC3)c2cc1[N+](=O)[O-].
What is the InChIKey of [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is BCWOZFAYJYFBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-2-28-22-14-21-20(13-24(22)34(36)37)25(31-26(30-21)33-12-9-27-17-33)29-15-19-5-3-4-6-23(19)32-10-7-18(16-35)8-11-32/h3-6,9,12-14,17-18,28,35H,2,7-8,10-11,15-16H2,1H3,(H,29,30,31).
What are the key properties of [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 502.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[[7-(ethylamino)-2-imidazol-1-yl-6-nitroquinazolin-4-yl]amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 139838763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).