About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide (PubChem CID 158015362) has the molecular formula C26H26BrN3O2
and a molecular weight of 492.42 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide |
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| PubChem CID | 158015362 |
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| Molecular Formula | C26H26BrN3O2 |
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| Molecular Weight | 492.42 g/mol |
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| Exact Mass | 491.12 |
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| IUPAC Name | (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide |
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| SMILES | N#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccc(C#CCCCCO)cc2)CCCC1 |
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| InChI | InChI=1S/C26H26BrN3O2/c27-24-10-7-9-23(29-24)18-21(19-28)25(32)30-26(15-4-5-16-26)22-13-11-20(12-14-22)8-3-1-2-6-17-31/h7,9-14,18,31H,1-2,4-6,15-17H2,(H,30,32)/b21-18+ |
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| InChIKey | FFJXQTMDQKIRDU-DYTRJAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 86.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 492.42 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide (CID 158015362) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide is N#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccc(C#CCCCCO)cc2)CCCC1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?
The InChIKey is FFJXQTMDQKIRDU-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O2/c27-24-10-7-9-23(29-24)18-21(19-28)25(32)30-26(15-4-5-16-26)22-13-11-20(12-14-22)8-3-1-2-6-17-31/h7,9-14,18,31H,1-2,4-6,15-17H2,(H,30,32)/b21-18+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide has a molecular weight of 492.42 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 158015362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).