About 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate
6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate (PubChem CID 156900222) has the molecular formula C30H33N5O2
and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate |
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| PubChem CID | 156900222 |
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| Molecular Formula | C30H33N5O2 |
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| Molecular Weight | 495.63 g/mol |
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| Exact Mass | 495.26 |
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| IUPAC Name | 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCCCCCCN(C)c1ccc(/N=N/c2ccc(C#Cc3cnccn3)c(C)c2)cc1 |
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| InChI | InChI=1S/C30H33N5O2/c1-23(2)30(36)37-20-8-6-5-7-19-35(4)29-15-13-26(14-16-29)33-34-27-11-9-25(24(3)21-27)10-12-28-22-31-17-18-32-28/h9,11,13-18,21-22H,1,5-8,19-20H2,2-4H3/b34-33+ |
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| InChIKey | VRKZSIVXRMXABH-JEIPZWNWSA-N |
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| XLogP | 6.72 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 495.63 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate (CID 156900222) is 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN(C)c1ccc(/N=N/c2ccc(C#Cc3cnccn3)c(C)c2)cc1.
What is the InChIKey of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
The InChIKey is VRKZSIVXRMXABH-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-23(2)30(36)37-20-8-6-5-7-19-35(4)29-15-13-26(14-16-29)33-34-27-11-9-25(24(3)21-27)10-12-28-22-31-17-18-32-28/h9,11,13-18,21-22H,1,5-8,19-20H2,2-4H3/b34-33+.
What are the key properties of 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate?
6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate has a molecular weight of 495.63 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-4-[[3-methyl-4-(2-pyrazin-2-ylethynyl)phenyl]diazenyl]anilino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 156900222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).