About benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate
benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 139370533) has the molecular formula C32H47N3O5
and a molecular weight of 553.74 g/mol. Its IUPAC name is benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate |
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| PubChem CID | 139370533 |
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| Molecular Formula | C32H47N3O5 |
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| Molecular Weight | 553.74 g/mol |
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| Exact Mass | 553.35 |
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| IUPAC Name | benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate |
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| SMILES | C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCN(C(=O)OCc3ccccc3)CC2=O)C2(CCCC2)C1 |
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| InChI | InChI=1S/C32H47N3O5/c1-25(20-26-10-4-2-5-11-26)29(37)35-17-16-32(39,31(23-35)14-8-9-15-31)24-34-19-18-33(21-28(34)36)30(38)40-22-27-12-6-3-7-13-27/h3,6-7,12-13,25-26,39H,2,4-5,8-11,14-24H2,1H3/t25-,32?/m1/s1 |
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| InChIKey | GMGZNPMYFKGUOO-LYYPKXFYSA-N |
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| XLogP | 4.60 |
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| TPSA | 90.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.74 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate (CID 139370533) is benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2CCN(C(=O)OCc3ccccc3)CC2=O)C2(CCCC2)C1.
What is the InChIKey of benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is GMGZNPMYFKGUOO-LYYPKXFYSA-N. The full InChI is InChI=1S/C32H47N3O5/c1-25(20-26-10-4-2-5-11-26)29(37)35-17-16-32(39,31(23-35)14-8-9-15-31)24-34-19-18-33(21-28(34)36)30(38)40-22-27-12-6-3-7-13-27/h3,6-7,12-13,25-26,39H,2,4-5,8-11,14-24H2,1H3/t25-,32?/m1/s1.
What are the key properties of benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 553.74 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[7-[(2R)-3-cyclohexyl-2-methylpropanoyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 139370533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).