About (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid
(4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (PubChem CID 76902264) has the molecular formula C36H53N5O4
and a molecular weight of 619.85 g/mol. Its IUPAC name is (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid.
Molecular Properties
| Compound Name | (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid |
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| PubChem CID | 76902264 |
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| Molecular Formula | C36H53N5O4 |
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| Molecular Weight | 619.85 g/mol |
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| Exact Mass | 619.41 |
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| IUPAC Name | (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid |
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| SMILES | CCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CC(C)CC(C3)C2)c1=O |
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| InChI | InChI=1S/C36H53N5O4/c1-4-39(5-2)15-16-45-38-32(13-14-34(42)43)35-36(44)41(33-12-7-6-11-31(33)37-35)30-22-27-9-8-10-28(23-30)40(27)29-20-25-17-24(3)18-26(19-25)21-29/h6-7,11-12,24-30H,4-5,8-10,13-23H2,1-3H3,(H,42,43)/b38-32+ |
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| InChIKey | DCDUTUPMEPMLHG-WAQNPYFYSA-N |
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| XLogP | 6.10 |
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| TPSA | 100.26 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.85 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The IUPAC name of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid (CID 76902264) is (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid.
What is the SMILES notation for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The canonical SMILES for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is CCN(CC)CCO/N=C(\CCC(=O)O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CC3CC(C)CC(C3)C2)c1=O.
What is the InChIKey of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
The InChIKey is DCDUTUPMEPMLHG-WAQNPYFYSA-N. The full InChI is InChI=1S/C36H53N5O4/c1-4-39(5-2)15-16-45-38-32(13-14-34(42)43)35-36(44)41(33-12-7-6-11-31(33)37-35)30-22-27-9-8-10-28(23-30)40(27)29-20-25-17-24(3)18-26(19-25)21-29/h6-7,11-12,24-30H,4-5,8-10,13-23H2,1-3H3,(H,42,43)/b38-32+.
What are the key properties of (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid?
(4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid has a molecular weight of 619.85 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-(diethylamino)ethoxyimino]-4-[4-[9-(7-methyl-3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 76902264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).