About N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide (PubChem CID 11342405) has the molecular formula C33H32ClN5O4
and a molecular weight of 598.10 g/mol. Its IUPAC name is N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide |
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| PubChem CID | 11342405 |
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| Molecular Formula | C33H32ClN5O4 |
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| Molecular Weight | 598.10 g/mol |
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| Exact Mass | 597.21 |
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| IUPAC Name | N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide |
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| SMILES | C=C(CN1CCOCC1)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC |
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| InChI | InChI=1S/C33H32ClN5O4/c1-3-42-31-17-28-26(16-29(31)38-33(40)22(2)20-39-11-13-41-14-12-39)32(24(18-35)19-36-28)37-25-9-10-30(27(34)15-25)43-21-23-7-5-4-6-8-23/h4-10,15-17,19H,2-3,11-14,20-21H2,1H3,(H,36,37)(H,38,40) |
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| InChIKey | GASRAFPOGFLNOD-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 108.74 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.10 |
| LogP ≤ 5 | 6.31 |
| 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 N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide (CID 11342405) is N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide is C=C(CN1CCOCC1)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC.
What is the InChIKey of N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
The InChIKey is GASRAFPOGFLNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN5O4/c1-3-42-31-17-28-26(16-29(31)38-33(40)22(2)20-39-11-13-41-14-12-39)32(24(18-35)19-36-28)37-25-9-10-30(27(34)15-25)43-21-23-7-5-4-6-8-23/h4-10,15-17,19H,2-3,11-14,20-21H2,1H3,(H,36,37)(H,38,40).
What are the key properties of N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide?
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide has a molecular weight of 598.10 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(morpholin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 11342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).