About 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194958) has the molecular formula C25H24ClN5O4
and a molecular weight of 493.95 g/mol. Its IUPAC name is 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione |
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| PubChem CID | 155194958 |
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| Molecular Formula | C25H24ClN5O4 |
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| Molecular Weight | 493.95 g/mol |
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| Exact Mass | 493.15 |
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| IUPAC Name | 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione |
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| SMILES | O=C1CCC(N2C(=O)c3cccc4c(C(O)c5cnn(C6CCN(Cl)CC6)c5)ccc2c34)C(=O)N1 |
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| InChI | InChI=1S/C25H24ClN5O4/c26-29-10-8-15(9-11-29)30-13-14(12-27-30)23(33)17-4-5-19-22-16(17)2-1-3-18(22)25(35)31(19)20-6-7-21(32)28-24(20)34/h1-5,12-13,15,20,23,33H,6-11H2,(H,28,32,34) |
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| InChIKey | ZKSWMEHEQDYUJL-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 107.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 493.95 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194958) is 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(C(O)c5cnn(C6CCN(Cl)CC6)c5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is ZKSWMEHEQDYUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c26-29-10-8-15(9-11-29)30-13-14(12-27-30)23(33)17-4-5-19-22-16(17)2-1-3-18(22)25(35)31(19)20-6-7-21(32)28-24(20)34/h1-5,12-13,15,20,23,33H,6-11H2,(H,28,32,34).
What are the key properties of 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 493.95 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(1-chloropiperidin-4-yl)pyrazol-4-yl]-hydroxymethyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).