About (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid
(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid (PubChem CID 126696291) has the molecular formula C29H32N4O3
and a molecular weight of 484.60 g/mol. Its IUPAC name is (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid |
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| PubChem CID | 126696291 |
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| Molecular Formula | C29H32N4O3 |
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| Molecular Weight | 484.60 g/mol |
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| Exact Mass | 484.25 |
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| IUPAC Name | (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid |
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| SMILES | CN(C)c1ccc(-c2ccc(CC3(C(=O)Nc4cc(/C=C/C(=O)O)ccn4)CCCCC3)cc2)cn1 |
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| InChI | InChI=1S/C29H32N4O3/c1-33(2)26-12-11-24(20-31-26)23-9-6-22(7-10-23)19-29(15-4-3-5-16-29)28(36)32-25-18-21(14-17-30-25)8-13-27(34)35/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3,(H,34,35)(H,30,32,36)/b13-8+ |
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| InChIKey | QYGWYDZELKMKML-MDWZMJQESA-N |
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| XLogP | 5.44 |
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| TPSA | 95.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.60 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid (CID 126696291) is (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid is CN(C)c1ccc(-c2ccc(CC3(C(=O)Nc4cc(/C=C/C(=O)O)ccn4)CCCCC3)cc2)cn1.
What is the InChIKey of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid?
The InChIKey is QYGWYDZELKMKML-MDWZMJQESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-33(2)26-12-11-24(20-31-26)23-9-6-22(7-10-23)19-29(15-4-3-5-16-29)28(36)32-25-18-21(14-17-30-25)8-13-27(34)35/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3,(H,34,35)(H,30,32,36)/b13-8+.
What are the key properties of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid has a molecular weight of 484.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 126696291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).