About tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate
tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate (PubChem CID 71168292) has the molecular formula C31H38N6O4
and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate |
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| PubChem CID | 71168292 |
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| Molecular Formula | C31H38N6O4 |
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| Molecular Weight | 558.68 g/mol |
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| Exact Mass | 558.30 |
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| IUPAC Name | tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate |
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| SMILES | Cc1ccc(N(C(=O)OC(C)(C)C)c2ncnc3cc(C#CC(C)(C)N4CCN(C)CC4)c([N+](=O)[O-])cc23)cc1C |
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| InChI | InChI=1S/C31H38N6O4/c1-21-9-10-24(17-22(21)2)36(29(38)41-30(3,4)5)28-25-19-27(37(39)40)23(18-26(25)32-20-33-28)11-12-31(6,7)35-15-13-34(8)14-16-35/h9-10,17-20H,13-16H2,1-8H3 |
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| InChIKey | DDPIVQKQKOMNIV-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 104.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.68 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate (CID 71168292) is tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate is Cc1ccc(N(C(=O)OC(C)(C)C)c2ncnc3cc(C#CC(C)(C)N4CCN(C)CC4)c([N+](=O)[O-])cc23)cc1C.
What is the InChIKey of tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate?
The InChIKey is DDPIVQKQKOMNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-21-9-10-24(17-22(21)2)36(29(38)41-30(3,4)5)28-25-19-27(37(39)40)23(18-26(25)32-20-33-28)11-12-31(6,7)35-15-13-34(8)14-16-35/h9-10,17-20H,13-16H2,1-8H3.
What are the key properties of tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate?
tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,4-dimethylphenyl)-N-[7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]-6-nitroquinazolin-4-yl]carbamate is sourced from PubChem (CID 71168292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).