About [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride (PubChem CID 69150766) has the molecular formula C29H31Cl3N4O
and a molecular weight of 557.95 g/mol. Its IUPAC name is [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride.
Molecular Properties
| Compound Name | [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride |
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| PubChem CID | 69150766 |
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| Molecular Formula | C29H31Cl3N4O |
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| Molecular Weight | 557.95 g/mol |
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| Exact Mass | 556.16 |
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| IUPAC Name | [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride |
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| SMILES | Cl.Cl.NN[C@@H]1CCCC[C@@H]1c1nc(C=Cc2ccc(Cl)cc2)nc2ccc(OCc3ccccc3)cc12 |
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| InChI | InChI=1S/C29H29ClN4O.2ClH/c30-22-13-10-20(11-14-22)12-17-28-32-26-16-15-23(35-19-21-6-2-1-3-7-21)18-25(26)29(33-28)24-8-4-5-9-27(24)34-31;;/h1-3,6-7,10-18,24,27,34H,4-5,8-9,19,31H2;2*1H/t24-,27+;;/m0../s1 |
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| InChIKey | KNILDYJKDXVBBG-DIEQOGNKSA-N |
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| XLogP | 7.37 |
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| TPSA | 73.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.95 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', '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 [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride?
The IUPAC name of [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride (CID 69150766) is [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride.
What is the SMILES notation for [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride?
The canonical SMILES for [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride is Cl.Cl.NN[C@@H]1CCCC[C@@H]1c1nc(C=Cc2ccc(Cl)cc2)nc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride?
The InChIKey is KNILDYJKDXVBBG-DIEQOGNKSA-N. The full InChI is InChI=1S/C29H29ClN4O.2ClH/c30-22-13-10-20(11-14-22)12-17-28-32-26-16-15-23(35-19-21-6-2-1-3-7-21)18-25(26)29(33-28)24-8-4-5-9-27(24)34-31;;/h1-3,6-7,10-18,24,27,34H,4-5,8-9,19,31H2;2*1H/t24-,27+;;/m0../s1.
What are the key properties of [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride?
[(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride has a molecular weight of 557.95 g/mol, XLogP of 7.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-[2-(4-chlorophenyl)ethenyl]-6-phenylmethoxyquinazolin-4-yl]cyclohexyl]hydrazine;dihydrochloride is sourced from PubChem (CID 69150766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).