About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 154685139) has the molecular formula C25H30N2O4
and a molecular weight of 422.53 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
Molecular Properties
| Compound Name | 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione |
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| PubChem CID | 154685139 |
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| Molecular Formula | C25H30N2O4 |
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| Molecular Weight | 422.53 g/mol |
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| Exact Mass | 422.22 |
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| IUPAC Name | 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione |
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| SMILES | CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)=NOC)CC3)CC2=O)c(C)c1 |
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| InChI | InChI=1S/C25H30N2O4/c1-6-7-19-12-16(2)22(17(3)13-19)23-20(28)14-25(15-21(23)29)8-10-27(11-9-25)24(30)18(4)26-31-5/h12-13,23H,8-11,14-15H2,1-5H3 |
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| InChIKey | JARQJSPDMZXUOY-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 76.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 422.53 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 154685139) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is CC#Cc1cc(C)c(C2C(=O)CC3(CCN(C(=O)C(C)=NOC)CC3)CC2=O)c(C)c1.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is JARQJSPDMZXUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-6-7-19-12-16(2)22(17(3)13-19)23-20(28)14-25(15-21(23)29)8-10-27(11-9-25)24(30)18(4)26-31-5/h12-13,23H,8-11,14-15H2,1-5H3.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 422.53 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(2-methoxyiminopropanoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 154685139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).