About tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate
tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate (PubChem CID 15163211) has the molecular formula C28H38N2O6
and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate |
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| PubChem CID | 15163211 |
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| Molecular Formula | C28H38N2O6 |
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| Molecular Weight | 498.62 g/mol |
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| Exact Mass | 498.27 |
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| IUPAC Name | tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate |
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| SMILES | CC(=O)OCc1cc(CCC(=O)OC(C)(C)C)cc(-c2cc(CCC(=O)OC(C)(C)C)cc(C)n2)n1 |
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| InChI | InChI=1S/C28H38N2O6/c1-18-13-20(9-11-25(32)35-27(3,4)5)15-23(29-18)24-16-21(10-12-26(33)36-28(6,7)8)14-22(30-24)17-34-19(2)31/h13-16H,9-12,17H2,1-8H3 |
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| InChIKey | JWBNIBXAMHELAE-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 104.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.62 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate (CID 15163211) is tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate is CC(=O)OCc1cc(CCC(=O)OC(C)(C)C)cc(-c2cc(CCC(=O)OC(C)(C)C)cc(C)n2)n1.
What is the InChIKey of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
The InChIKey is JWBNIBXAMHELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-18-13-20(9-11-25(32)35-27(3,4)5)15-23(29-18)24-16-21(10-12-26(33)36-28(6,7)8)14-22(30-24)17-34-19(2)31/h13-16H,9-12,17H2,1-8H3.
What are the key properties of tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate?
tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate has a molecular weight of 498.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[6-(acetyloxymethyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridinyl]propanoate is sourced from PubChem (CID 15163211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).