About (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
(E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11296411) has the molecular formula C34H31ClN6O3
and a molecular weight of 607.11 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| PubChem CID | 11296411 |
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| Molecular Formula | C34H31ClN6O3 |
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| Molecular Weight | 607.11 g/mol |
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| Exact Mass | 606.21 |
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| IUPAC Name | (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide |
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| SMILES | CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C |
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| InChI | InChI=1S/C34H31ClN6O3/c1-4-43-32-18-29-26(17-30(32)40-33(42)10-7-15-41(2)3)34(23(19-36)20-38-29)39-24-11-12-31(27(35)16-24)44-21-22-13-14-37-28-9-6-5-8-25(22)28/h5-14,16-18,20H,4,15,21H2,1-3H3,(H,38,39)(H,40,42)/b10-7+ |
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| InChIKey | SEBXYMBDVHCYBM-JXMROGBWSA-N |
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| XLogP | 7.09 |
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| TPSA | 112.40 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 | 607.11 |
| LogP ≤ 5 | 7.09 |
| 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-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11296411) is (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SEBXYMBDVHCYBM-JXMROGBWSA-N. The full InChI is InChI=1S/C34H31ClN6O3/c1-4-43-32-18-29-26(17-30(32)40-33(42)10-7-15-41(2)3)34(23(19-36)20-38-29)39-24-11-12-31(27(35)16-24)44-21-22-13-14-37-28-9-6-5-8-25(22)28/h5-14,16-18,20H,4,15,21H2,1-3H3,(H,38,39)(H,40,42)/b10-7+.
What are the key properties of (E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 607.11 g/mol, XLogP of 7.09, 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-(quinolin-4-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11296411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).