About bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride
bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride (PubChem CID 167537616) has the molecular formula C69H102Cl3N3O12
and a molecular weight of 1271.94 g/mol. Its IUPAC name is bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride.
Molecular Properties
| Compound Name | bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride |
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| PubChem CID | 167537616 |
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| Molecular Formula | C69H102Cl3N3O12 |
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| Molecular Weight | 1271.94 g/mol |
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| Exact Mass | 1269.65 |
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| IUPAC Name | bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride |
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| SMILES | CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCCCC1.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCCCC1.Cl.Cl.O=C(O)CN1CCCCC1 |
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| InChI | InChI=1S/2C23H33NO4.C16H21ClO2.C7H13NO2.2ClH/c2*1-16(2)19-8-7-9-20(17(3)18-10-11-18)23(19)28-22(26)15-27-21(25)14-24-12-5-4-6-13-24;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;9-7(10)6-8-4-2-1-3-5-8;;/h2*7-9,16-18H,4-6,10-15H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;1-6H2,(H,9,10);2*1H/t2*17-;11-;;;/m000.../s1 |
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| InChIKey | XDYWBRYBQHCEGT-IKJHZTMMSA-N |
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| XLogP | 14.38 |
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| TPSA | 178.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 87 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1271.94 |
| LogP ≤ 5 | 14.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
The IUPAC name of bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride (CID 167537616) is bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride.
What is the SMILES notation for bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
The canonical SMILES for bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride is CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)CCl.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCCCC1.CC(C)c1cccc([C@@H](C)C2CC2)c1OC(=O)COC(=O)CN1CCCCC1.Cl.Cl.O=C(O)CN1CCCCC1.
What is the InChIKey of bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
The InChIKey is XDYWBRYBQHCEGT-IKJHZTMMSA-N. The full InChI is InChI=1S/2C23H33NO4.C16H21ClO2.C7H13NO2.2ClH/c2*1-16(2)19-8-7-9-20(17(3)18-10-11-18)23(19)28-22(26)15-27-21(25)14-24-12-5-4-6-13-24;1-10(2)13-5-4-6-14(11(3)12-7-8-12)16(13)19-15(18)9-17;9-7(10)6-8-4-2-1-3-5-8;;/h2*7-9,16-18H,4-6,10-15H2,1-3H3;4-6,10-12H,7-9H2,1-3H3;1-6H2,(H,9,10);2*1H/t2*17-;11-;;;/m000.../s1.
What are the key properties of bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride?
bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride has a molecular weight of 1271.94 g/mol, XLogP of 14.38, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]-2-oxoethyl] 2-piperidin-1-ylacetate);[2-[(1S)-1-cyclopropylethyl]-6-propan-2-ylphenyl] 2-chloroacetate;2-piperidin-1-ylacetic acid;dihydrochloride is sourced from PubChem (CID 167537616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).