About (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
(1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66905186) has the molecular formula C23H34N6O6S
and a molecular weight of 522.63 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate |
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| PubChem CID | 66905186 |
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| Molecular Formula | C23H34N6O6S |
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| Molecular Weight | 522.63 g/mol |
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| Exact Mass | 522.23 |
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| IUPAC Name | (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate |
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| SMILES | CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CC5CNC5)CC4=O)cn3)CC2)CC1 |
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| InChI | InChI=1S/C23H34N6O6S/c1-23(4-5-23)35-22(31)27-6-2-17(3-7-27)15-34-20-13-25-19(12-26-20)29-9-8-28(14-21(29)30)36(32,33)16-18-10-24-11-18/h12-13,17-18,24H,2-11,14-16H2,1H3 |
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| InChIKey | YCYUCAAEFZMPDM-UHFFFAOYSA-N |
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| XLogP | 0.45 |
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| TPSA | 134.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.63 |
| LogP ≤ 5 | 0.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 66905186) is (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CC5CNC5)CC4=O)cn3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is YCYUCAAEFZMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O6S/c1-23(4-5-23)35-22(31)27-6-2-17(3-7-27)15-34-20-13-25-19(12-26-20)29-9-8-28(14-21(29)30)36(32,33)16-18-10-24-11-18/h12-13,17-18,24H,2-11,14-16H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 0.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[5-[4-(azetidin-3-ylmethylsulfonyl)-2-oxopiperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66905186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).