About 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine
1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine (PubChem CID 138656878) has the molecular formula C36H72N6
and a molecular weight of 589.01 g/mol. Its IUPAC name is 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine.
Molecular Properties
| Compound Name | 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine |
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| PubChem CID | 138656878 |
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| Molecular Formula | C36H72N6 |
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| Molecular Weight | 589.01 g/mol |
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| Exact Mass | 588.58 |
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| IUPAC Name | 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine |
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| SMILES | CC(C)(C)N1CCN(CC2CCN(C(C)(C)CCC(C)(C)N3CCN(CCC4CCN(C(C)(C)C)C4)CC3)CC2)CC1 |
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| InChI | InChI=1S/C36H72N6/c1-33(2,3)39-25-23-38(24-26-39)29-31-12-18-40(19-13-31)35(7,8)15-16-36(9,10)41-27-21-37(22-28-41)17-11-32-14-20-42(30-32)34(4,5)6/h31-32H,11-30H2,1-10H3 |
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| InChIKey | JWRIXHJCWNHGSW-UHFFFAOYSA-N |
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| XLogP | 5.58 |
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| TPSA | 19.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.01 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine (CID 138656878) is 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine is CC(C)(C)N1CCN(CC2CCN(C(C)(C)CCC(C)(C)N3CCN(CCC4CCN(C(C)(C)C)C4)CC3)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine?
The InChIKey is JWRIXHJCWNHGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N6/c1-33(2,3)39-25-23-38(24-26-39)29-31-12-18-40(19-13-31)35(7,8)15-16-36(9,10)41-27-21-37(22-28-41)17-11-32-14-20-42(30-32)34(4,5)6/h31-32H,11-30H2,1-10H3.
What are the key properties of 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine?
1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine has a molecular weight of 589.01 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[1-[5-[4-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 138656878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).