About [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate (PubChem CID 163119470) has the molecular formula C30H53N2O6+
and a molecular weight of 537.76 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate.
Molecular Properties
| Compound Name | [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate |
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| PubChem CID | 163119470 |
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| Molecular Formula | C30H53N2O6+ |
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| Molecular Weight | 537.76 g/mol |
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| Exact Mass | 537.39 |
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| IUPAC Name | [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate |
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| SMILES | COC1CC(CCC(CC(OC(C)=O)C2CCC3CCCC2C3)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O |
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| InChI | InChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3/p+1 |
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| InChIKey | KNRHIKREJSQTEE-UHFFFAOYSA-O |
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| XLogP | 2.90 |
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| TPSA | 124.69 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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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 | 537.76 |
| LogP ≤ 5 | 2.90 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
The IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate (CID 163119470) is [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate is COC1CC(CCC(CC(OC(C)=O)C2CCC3CCCC2C3)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O.
What is the InChIKey of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
The InChIKey is KNRHIKREJSQTEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H52N2O6/c1-18(33)37-24(16-28(38-19(2)34)25-10-7-20-5-4-6-21(25)13-20)9-8-22-14-29(36-3)27(35)17-26(22)23-11-12-32-30(31)15-23/h20-30,32,35H,4-17,31H2,1-3H3/p+1.
What are the key properties of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate has a molecular weight of 537.76 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate is sourced from PubChem (CID 163119470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).