About 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide
3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide (PubChem CID 144894296) has the molecular formula C31H36N4O2
and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide.
Molecular Properties
| Compound Name | 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide |
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| PubChem CID | 144894296 |
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| Molecular Formula | C31H36N4O2 |
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| Molecular Weight | 496.66 g/mol |
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| Exact Mass | 496.28 |
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| IUPAC Name | 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide |
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| SMILES | C=CCN1CC(Nc2cc(-c3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)cc(C4CC4)c3)c[nH]c2=O)C1 |
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| InChI | InChI=1S/C31H36N4O2/c1-5-10-35-17-27(18-35)33-29-15-25(16-32-31(29)37)23-12-22(21-6-7-21)13-24(14-23)30(36)34-26-8-9-28(19(2)3)20(4)11-26/h5,8-9,11-16,19,21,27,33H,1,6-7,10,17-18H2,2-4H3,(H,32,37)(H,34,36) |
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| InChIKey | CUDOOOQBUCBYLE-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 77.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 496.66 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
The IUPAC name of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide (CID 144894296) is 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide.
What is the SMILES notation for 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
The canonical SMILES for 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide is C=CCN1CC(Nc2cc(-c3cc(C(=O)Nc4ccc(C(C)C)c(C)c4)cc(C4CC4)c3)c[nH]c2=O)C1.
What is the InChIKey of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
The InChIKey is CUDOOOQBUCBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-5-10-35-17-27(18-35)33-29-15-25(16-32-31(29)37)23-12-22(21-6-7-21)13-24(14-23)30(36)34-26-8-9-28(19(2)3)20(4)11-26/h5,8-9,11-16,19,21,27,33H,1,6-7,10,17-18H2,2-4H3,(H,32,37)(H,34,36).
What are the key properties of 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide?
3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide has a molecular weight of 496.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(3-methyl-4-propan-2-ylphenyl)-5-[6-oxo-5-[(1-prop-2-enylazetidin-3-yl)amino]-1H-pyridin-3-yl]benzamide is sourced from PubChem (CID 144894296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).