About [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate
[2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate (PubChem CID 23729538) has the molecular formula C32H28N4O8
and a molecular weight of 596.60 g/mol. Its IUPAC name is [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate.
Molecular Properties
| Compound Name | [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate |
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| PubChem CID | 23729538 |
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| Molecular Formula | C32H28N4O8 |
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| Molecular Weight | 596.60 g/mol |
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| Exact Mass | 596.19 |
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| IUPAC Name | [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate |
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| SMILES | CC(=O)NC(=O)c1ccc2ccc(C/C=C/Cc3ccc4ccc(C(=O)NC(C)=O)nc4c3OC(C)=O)c(OC(C)=O)c2n1 |
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| InChI | InChI=1S/C32H28N4O8/c1-17(37)33-31(41)25-15-13-21-9-11-23(29(27(21)35-25)43-19(3)39)7-5-6-8-24-12-10-22-14-16-26(32(42)34-18(2)38)36-28(22)30(24)44-20(4)40/h5-6,9-16H,7-8H2,1-4H3,(H,33,37,41)(H,34,38,42)/b6-5+ |
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| InChIKey | RMQVFRFZQHWVLB-AATRIKPKSA-N |
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| XLogP | 3.53 |
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| TPSA | 170.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 596.60 |
| LogP ≤ 5 | 3.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate?
The IUPAC name of [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate (CID 23729538) is [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate.
What is the SMILES notation for [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate?
The canonical SMILES for [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate is CC(=O)NC(=O)c1ccc2ccc(C/C=C/Cc3ccc4ccc(C(=O)NC(C)=O)nc4c3OC(C)=O)c(OC(C)=O)c2n1.
What is the InChIKey of [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate?
The InChIKey is RMQVFRFZQHWVLB-AATRIKPKSA-N. The full InChI is InChI=1S/C32H28N4O8/c1-17(37)33-31(41)25-15-13-21-9-11-23(29(27(21)35-25)43-19(3)39)7-5-6-8-24-12-10-22-14-16-26(32(42)34-18(2)38)36-28(22)30(24)44-20(4)40/h5-6,9-16H,7-8H2,1-4H3,(H,33,37,41)(H,34,38,42)/b6-5+.
What are the key properties of [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate?
[2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate has a molecular weight of 596.60 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetylcarbamoyl)-7-[(E)-4-[2-(acetylcarbamoyl)-8-acetyloxyquinolin-7-yl]but-2-enyl]quinolin-8-yl] acetate is sourced from PubChem (CID 23729538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).