About 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one
3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one (PubChem CID 90940560) has the molecular formula C27H36FN3O
and a molecular weight of 437.60 g/mol. Its IUPAC name is 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one.
Molecular Properties
| Compound Name | 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one |
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| PubChem CID | 90940560 |
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| Molecular Formula | C27H36FN3O |
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| Molecular Weight | 437.60 g/mol |
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| Exact Mass | 437.28 |
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| IUPAC Name | 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one |
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| SMILES | [H]/N=C(/c1cccc2c1C(CCC(=O)N1CCCC(F)(CC)C1)=NCC2=C)C1CCCCC1 |
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| InChI | InChI=1S/C27H36FN3O/c1-3-27(28)15-8-16-31(18-27)24(32)14-13-23-25-21(19(2)17-30-23)11-7-12-22(25)26(29)20-9-5-4-6-10-20/h7,11-12,20,29H,2-6,8-10,13-18H2,1H3/b29-26+ |
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| InChIKey | OESTUJSFCMMHSV-PBBVDAKRSA-N |
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| XLogP | 5.97 |
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| TPSA | 56.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 437.60 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one (CID 90940560) is 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one is [H]/N=C(/c1cccc2c1C(CCC(=O)N1CCCC(F)(CC)C1)=NCC2=C)C1CCCCC1.
What is the InChIKey of 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one?
The InChIKey is OESTUJSFCMMHSV-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H36FN3O/c1-3-27(28)15-8-16-31(18-27)24(32)14-13-23-25-21(19(2)17-30-23)11-7-12-22(25)26(29)20-9-5-4-6-10-20/h7,11-12,20,29H,2-6,8-10,13-18H2,1H3/b29-26+.
What are the key properties of 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one?
3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one has a molecular weight of 437.60 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(cyclohexanecarboximidoyl)-4-methylidene-3H-isoquinolin-1-yl]-1-(3-ethyl-3-fluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90940560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).