About [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone
[4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone (PubChem CID 68542823) has the molecular formula C31H40N6O2
and a molecular weight of 528.70 g/mol. Its IUPAC name is [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone.
Molecular Properties
| Compound Name | [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone |
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| PubChem CID | 68542823 |
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| Molecular Formula | C31H40N6O2 |
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| Molecular Weight | 528.70 g/mol |
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| Exact Mass | 528.32 |
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| IUPAC Name | [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone |
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| SMILES | CCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(C(=O)C6CCNCC6)CC5)c4)nc23)CCCCC1 |
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| InChI | InChI=1S/C31H40N6O2/c1-2-31(11-4-3-5-12-31)28(38)25-20-33-29-27(25)35-26(21-34-29)23-7-6-8-24(19-23)36-15-17-37(18-16-36)30(39)22-9-13-32-14-10-22/h6-8,19-22,32H,2-5,9-18H2,1H3,(H,33,34) |
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| InChIKey | KJQPLODPIIUQCL-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 94.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.70 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone (CID 68542823) is [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone is CCC1(C(=O)c2c[nH]c3ncc(-c4cccc(N5CCN(C(=O)C6CCNCC6)CC5)c4)nc23)CCCCC1.
What is the InChIKey of [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is KJQPLODPIIUQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-2-31(11-4-3-5-12-31)28(38)25-20-33-29-27(25)35-26(21-34-29)23-7-6-8-24(19-23)36-15-17-37(18-16-36)30(39)22-9-13-32-14-10-22/h6-8,19-22,32H,2-5,9-18H2,1H3,(H,33,34).
What are the key properties of [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone?
[4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 528.70 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[7-(1-ethylcyclohexanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]piperazin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 68542823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).