About [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate
[8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate (PubChem CID 163162208) has the molecular formula C33H57N4O5+
and a molecular weight of 589.84 g/mol. Its IUPAC name is [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate.
Molecular Properties
| Compound Name | [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate |
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| PubChem CID | 163162208 |
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| Molecular Formula | C33H57N4O5+ |
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| Molecular Weight | 589.84 g/mol |
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| Exact Mass | 589.43 |
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| IUPAC Name | [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate |
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| SMILES | CCC(CCC(CC(=O)CCC1CC(OC)C(O)CC1CNC)OC(C)=O)CC1=C(CCC2CCNC(N)C2)[CH+]N=C1 |
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| InChI | InChI=1S/C33H57N4O5/c1-5-23(14-27-21-36-20-26(27)8-6-24-12-13-37-33(34)15-24)7-11-30(42-22(2)38)18-29(39)10-9-25-17-32(41-4)31(40)16-28(25)19-35-3/h20-21,23-25,28,30-33,35,37,40H,5-19,34H2,1-4H3/q+1 |
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| InChIKey | IFOZQZQLJSEFCO-UHFFFAOYSA-N |
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| XLogP | 4.08 |
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| TPSA | 135.27 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.84 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate?
The IUPAC name of [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate (CID 163162208) is [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate.
What is the SMILES notation for [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate?
The canonical SMILES for [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate is CCC(CCC(CC(=O)CCC1CC(OC)C(O)CC1CNC)OC(C)=O)CC1=C(CCC2CCNC(N)C2)[CH+]N=C1.
What is the InChIKey of [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate?
The InChIKey is IFOZQZQLJSEFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57N4O5/c1-5-23(14-27-21-36-20-26(27)8-6-24-12-13-37-33(34)15-24)7-11-30(42-22(2)38)18-29(39)10-9-25-17-32(41-4)31(40)16-28(25)19-35-3/h20-21,23-25,28,30-33,35,37,40H,5-19,34H2,1-4H3/q+1.
What are the key properties of [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate?
[8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate has a molecular weight of 589.84 g/mol, XLogP of 4.08, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[3-[2-(2-aminopiperidin-4-yl)ethyl]-2H-pyrrol-2-ylium-4-yl]methyl]-1-[4-hydroxy-5-methoxy-2-(methylaminomethyl)cyclohexyl]-3-oxodecan-5-yl] acetate is sourced from PubChem (CID 163162208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).