About [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate
[(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate (PubChem CID 172973414) has the molecular formula C38H38N2O6
and a molecular weight of 618.73 g/mol. Its IUPAC name is [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate.
Molecular Properties
| Compound Name | [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate |
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| PubChem CID | 172973414 |
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| Molecular Formula | C38H38N2O6 |
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| Molecular Weight | 618.73 g/mol |
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| Exact Mass | 618.27 |
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| IUPAC Name | [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate |
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| SMILES | CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N\OC(=O)c3ccccc3)cc2c2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21 |
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| InChI | InChI=1S/C38H38N2O6/c1-3-40-32-12-9-27(35(42)31(11-14-34(41)45-2)39-46-37(44)26-7-5-4-6-8-26)18-29(32)30-19-28(10-13-33(30)40)36(43)38-20-23-15-24(21-38)17-25(16-23)22-38/h4-10,12-13,18-19,23-25H,3,11,14-17,20-22H2,1-2H3/b39-31- |
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| InChIKey | XJCDNLSPHHERNJ-RZLPTWENSA-N |
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| XLogP | 7.56 |
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| TPSA | 104.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.73 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate (CID 172973414) is [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate is CCn1c2ccc(C(=O)/C(CCC(=O)OC)=N\OC(=O)c3ccccc3)cc2c2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
The InChIKey is XJCDNLSPHHERNJ-RZLPTWENSA-N. The full InChI is InChI=1S/C38H38N2O6/c1-3-40-32-12-9-27(35(42)31(11-14-34(41)45-2)39-46-37(44)26-7-5-4-6-8-26)18-29(32)30-19-28(10-13-33(30)40)36(43)38-20-23-15-24(21-38)17-25(16-23)22-38/h4-10,12-13,18-19,23-25H,3,11,14-17,20-22H2,1-2H3/b39-31-.
What are the key properties of [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate?
[(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate has a molecular weight of 618.73 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[6-(adamantane-1-carbonyl)-9-ethylcarbazol-3-yl]-5-methoxy-1,5-dioxopentan-2-ylidene]amino] benzoate is sourced from PubChem (CID 172973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).