About (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (PubChem CID 11238864) has the molecular formula C34H35ClN6O3
and a molecular weight of 611.15 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| PubChem CID | 11238864 |
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| Molecular Formula | C34H35ClN6O3 |
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| Molecular Weight | 611.15 g/mol |
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| Exact Mass | 610.25 |
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| IUPAC Name | (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1 |
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| InChI | InChI=1S/C34H35ClN6O3/c1-3-43-32-20-29-27(19-30(32)39-33(42)10-7-13-41-16-14-40(2)15-17-41)34(25(21-36)22-37-29)38-26-11-12-31(28(35)18-26)44-23-24-8-5-4-6-9-24/h4-12,18-20,22H,3,13-17,23H2,1-2H3,(H,37,38)(H,39,42)/b10-7+ |
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| InChIKey | BMAOWXTVCYAPFY-JXMROGBWSA-N |
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| XLogP | 6.22 |
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| TPSA | 102.75 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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.15 |
| LogP ≤ 5 | 6.22 |
| 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-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide (CID 11238864) is (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
The InChIKey is BMAOWXTVCYAPFY-JXMROGBWSA-N. The full InChI is InChI=1S/C34H35ClN6O3/c1-3-43-32-20-29-27(19-30(32)39-33(42)10-7-13-41-16-14-40(2)15-17-41)34(25(21-36)22-37-29)38-26-11-12-31(28(35)18-26)44-23-24-8-5-4-6-9-24/h4-12,18-20,22H,3,13-17,23H2,1-2H3,(H,37,38)(H,39,42)/b10-7+.
What are the key properties of (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide?
(E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide has a molecular weight of 611.15 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 11238864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).