About methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate
methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate (PubChem CID 14423394) has the molecular formula C30H36N6O6
and a molecular weight of 576.65 g/mol. Its IUPAC name is methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate |
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| PubChem CID | 14423394 |
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| Molecular Formula | C30H36N6O6 |
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| Molecular Weight | 576.65 g/mol |
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| Exact Mass | 576.27 |
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| IUPAC Name | methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate |
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| SMILES | COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 |
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| InChI | InChI=1S/C30H36N6O6/c1-40-24-18-22-23(19-25(24)41-2)33-30(34-29(22)31)36-16-14-35(15-17-36)27(38)7-5-4-6-20-8-10-21(11-9-20)32-26(37)12-13-28(39)42-3/h8-13,18-19H,4-7,14-17H2,1-3H3,(H,32,37)(H2,31,33,34)/b13-12+ |
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| InChIKey | RZYZZMZIPSVZRD-OUKQBFOZSA-N |
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| XLogP | 2.96 |
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| TPSA | 149.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.65 |
| LogP ≤ 5 | 2.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate (CID 14423394) is methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nc1ccc(CCCCC(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1.
What is the InChIKey of methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate?
The InChIKey is RZYZZMZIPSVZRD-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H36N6O6/c1-40-24-18-22-23(19-25(24)41-2)33-30(34-29(22)31)36-16-14-35(15-17-36)27(38)7-5-4-6-20-8-10-21(11-9-20)32-26(37)12-13-28(39)42-3/h8-13,18-19H,4-7,14-17H2,1-3H3,(H,32,37)(H2,31,33,34)/b13-12+.
What are the key properties of methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate?
methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate has a molecular weight of 576.65 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-[5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-5-oxopentyl]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 14423394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).