About [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride
[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride (PubChem CID 69332820) has the molecular formula C36H47ClN2O6
and a molecular weight of 639.23 g/mol. Its IUPAC name is [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride.
Molecular Properties
| Compound Name | [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride |
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| PubChem CID | 69332820 |
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| Molecular Formula | C36H47ClN2O6 |
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| Molecular Weight | 639.23 g/mol |
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| Exact Mass | 638.31 |
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| IUPAC Name | [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride |
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| SMILES | CC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.Cl |
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| InChI | InChI=1S/C36H46N2O6.ClH/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;/h5-14,25-36H,15-20H2,1-4H3;1H |
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| InChIKey | QIQBSIPEBDISDM-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 77.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 639.23 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride?
The IUPAC name of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride (CID 69332820) is [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride.
What is the SMILES notation for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride?
The canonical SMILES for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride is CC(=O)OC1C(OC2C(c3ccccc3)C(OC3CC4CCC(C3OC(C)=O)N4C)C2c2ccccc2)CC2CCC1N2C.Cl.
What is the InChIKey of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride?
The InChIKey is QIQBSIPEBDISDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6.ClH/c1-21(39)41-33-27-17-15-25(37(27)3)19-29(33)43-35-31(23-11-7-5-8-12-23)36(32(35)24-13-9-6-10-14-24)44-30-20-26-16-18-28(38(26)4)34(30)42-22(2)40;/h5-14,25-36H,15-20H2,1-4H3;1H.
What are the key properties of [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride?
[3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride has a molecular weight of 639.23 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(2-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2,4-diphenylcyclobutyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] acetate;hydrochloride is sourced from PubChem (CID 69332820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).