About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride (PubChem CID 6445001) has the molecular formula C29H30ClN3O2
and a molecular weight of 488.03 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride.
Molecular Properties
| Compound Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride |
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| PubChem CID | 6445001 |
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| Molecular Formula | C29H30ClN3O2 |
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| Molecular Weight | 488.03 g/mol |
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| Exact Mass | 487.20 |
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| IUPAC Name | (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride |
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| SMILES | CN1C2CCC1CC(OC(=O)/C(=C\c1ccccc1)c1cccc(/N=N/c3ccccc3)c1)C2.Cl |
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| InChI | InChI=1S/C29H29N3O2.ClH/c1-32-25-15-16-26(32)20-27(19-25)34-29(33)28(17-21-9-4-2-5-10-21)22-11-8-14-24(18-22)31-30-23-12-6-3-7-13-23;/h2-14,17-18,25-27H,15-16,19-20H2,1H3;1H/b28-17-,31-30+; |
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| InChIKey | BJRXBOZHHCCUGA-UJBRCQMVSA-N |
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| XLogP | 7.23 |
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| TPSA | 54.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.03 |
| LogP ≤ 5 | 7.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride (CID 6445001) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride is CN1C2CCC1CC(OC(=O)/C(=C\c1ccccc1)c1cccc(/N=N/c3ccccc3)c1)C2.Cl.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride?
The InChIKey is BJRXBOZHHCCUGA-UJBRCQMVSA-N. The full InChI is InChI=1S/C29H29N3O2.ClH/c1-32-25-15-16-26(32)20-27(19-25)34-29(33)28(17-21-9-4-2-5-10-21)22-11-8-14-24(18-22)31-30-23-12-6-3-7-13-23;/h2-14,17-18,25-27H,15-16,19-20H2,1H3;1H/b28-17-,31-30+;.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride has a molecular weight of 488.03 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 6445001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).