About methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate
methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate (PubChem CID 23447569) has the molecular formula C26H29ClN4O6S
and a molecular weight of 561.06 g/mol. Its IUPAC name is methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate |
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| PubChem CID | 23447569 |
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| Molecular Formula | C26H29ClN4O6S |
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| Molecular Weight | 561.06 g/mol |
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| Exact Mass | 560.15 |
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| IUPAC Name | methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate |
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| SMILES | COC(=O)C1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1 |
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| InChI | InChI=1S/C26H29ClN4O6S/c1-36-25(33)26(6-10-29(11-7-26)21-4-8-28-9-5-21)18-30-12-13-31(16-24(30)32)38(34,35)22-14-19-2-3-20(27)15-23(19)37-17-22/h2-5,8-9,14-15H,6-7,10-13,16-18H2,1H3 |
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| InChIKey | ASWAHPHZNQQSKE-UHFFFAOYSA-N |
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| XLogP | 2.40 |
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| TPSA | 109.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.06 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
The IUPAC name of methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate (CID 23447569) is methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
The canonical SMILES for methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate is COC(=O)C1(CN2CCN(S(=O)(=O)C3=Cc4ccc(Cl)cc4OC3)CC2=O)CCN(c2ccncc2)CC1.
What is the InChIKey of methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
The InChIKey is ASWAHPHZNQQSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6S/c1-36-25(33)26(6-10-29(11-7-26)21-4-8-28-9-5-21)18-30-12-13-31(16-24(30)32)38(34,35)22-14-19-2-3-20(27)15-23(19)37-17-22/h2-5,8-9,14-15H,6-7,10-13,16-18H2,1H3.
What are the key properties of methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate?
methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate has a molecular weight of 561.06 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(7-chloro-2H-chromen-3-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate is sourced from PubChem (CID 23447569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).