About (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 144770614) has the molecular formula C26H22N4O3
and a molecular weight of 438.49 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide |
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| PubChem CID | 144770614 |
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| Molecular Formula | C26H22N4O3 |
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| Molecular Weight | 438.49 g/mol |
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| Exact Mass | 438.17 |
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| IUPAC Name | (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide |
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| SMILES | Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C4CC4)c3o2)cn1 |
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| InChI | InChI=1S/C26H22N4O3/c27-24-7-2-16(12-29-24)3-8-25(32)30-14-21-10-20-9-19(23-6-1-17(15-31)13-28-23)11-22(18-4-5-18)26(20)33-21/h1-3,6-13,15,18H,4-5,14H2,(H2,27,29)(H,30,32)/b8-3+ |
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| InChIKey | LMEPYXIMACCUKR-FPYGCLRLSA-N |
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| XLogP | 4.49 |
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| TPSA | 111.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 438.49 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 144770614) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cn4)cc(C4CC4)c3o2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is LMEPYXIMACCUKR-FPYGCLRLSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-24-7-2-16(12-29-24)3-8-25(32)30-14-21-10-20-9-19(23-6-1-17(15-31)13-28-23)11-22(18-4-5-18)26(20)33-21/h1-3,6-13,15,18H,4-5,14H2,(H2,27,29)(H,30,32)/b8-3+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 438.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-cyclopropyl-5-(5-formyl-2-pyridinyl)-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 144770614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).