About [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (PubChem CID 16745605) has the molecular formula C29H30N4O6
and a molecular weight of 530.58 g/mol. Its IUPAC name is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.
Molecular Properties
| Compound Name | [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate |
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| PubChem CID | 16745605 |
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| Molecular Formula | C29H30N4O6 |
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| Molecular Weight | 530.58 g/mol |
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| Exact Mass | 530.22 |
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| IUPAC Name | [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate |
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| SMILES | COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1 |
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| InChI | InChI=1S/C29H30N4O6/c1-29(39-28(36)25-18-30-23-7-3-4-8-24(23)31-25)26(34)17-20-16-21(6-5-13-37-2)33(19-22(20)27(29)35)10-9-32-11-14-38-15-12-32/h3-8,16-19H,9-15H2,1-2H3/b6-5+ |
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| InChIKey | OAAFPYLKYQKPBW-AATRIKPKSA-N |
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| XLogP | 2.24 |
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| TPSA | 111.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.58 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The IUPAC name of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate (CID 16745605) is [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1.
What is the InChIKey of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
The InChIKey is OAAFPYLKYQKPBW-AATRIKPKSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-29(39-28(36)25-18-30-23-7-3-4-8-24(23)31-25)26(34)17-20-16-21(6-5-13-37-2)33(19-22(20)27(29)35)10-9-32-11-14-38-15-12-32/h3-8,16-19H,9-15H2,1-2H3/b6-5+.
What are the key properties of [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate?
[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-methoxyprop-1-enyl]-7-methyl-2-(2-morpholin-4-ylethyl)-6,8-dioxoisoquinolin-7-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 16745605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).