About (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
(E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11157041) has the molecular formula C32H30N6O3
and a molecular weight of 546.63 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| PubChem CID | 11157041 |
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| Molecular Formula | C32H30N6O3 |
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| Molecular Weight | 546.63 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C |
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| InChI | InChI=1S/C32H30N6O3/c1-4-40-30-17-27-26(16-28(30)37-31(39)11-8-14-38(2)3)32(24(19-34)20-35-27)36-25-12-13-29(23(15-25)18-33)41-21-22-9-6-5-7-10-22/h5-13,15-17,20H,4,14,21H2,1-3H3,(H,35,36)(H,37,39)/b11-8+ |
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| InChIKey | GFRRUJXUMZJUGB-DHZHZOJOSA-N |
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| XLogP | 5.76 |
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| TPSA | 123.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.63 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11157041) is (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GFRRUJXUMZJUGB-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-4-40-30-17-27-26(16-28(30)37-31(39)11-8-14-38(2)3)32(24(19-34)20-35-27)36-25-12-13-29(23(15-25)18-33)41-21-22-9-6-5-7-10-22/h5-13,15-17,20H,4,14,21H2,1-3H3,(H,35,36)(H,37,39)/b11-8+.
What are the key properties of (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 546.63 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-4-(3-cyano-4-phenylmethoxyanilino)-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11157041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).