About methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate
methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate (PubChem CID 118308883) has the molecular formula C26H30BrN3O4
and a molecular weight of 528.45 g/mol. Its IUPAC name is methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate.
Molecular Properties
| Compound Name | methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate |
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| PubChem CID | 118308883 |
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| Molecular Formula | C26H30BrN3O4 |
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| Molecular Weight | 528.45 g/mol |
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| Exact Mass | 527.14 |
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| IUPAC Name | methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate |
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| SMILES | C=CCOC1(C)CCN(c2c([C@H](O)C(=O)OC)c(C)cc3nc(-c4cccc(Br)c4)cn23)CC1 |
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| InChI | InChI=1S/C26H30BrN3O4/c1-5-13-34-26(3)9-11-29(12-10-26)24-22(23(31)25(32)33-4)17(2)14-21-28-20(16-30(21)24)18-7-6-8-19(27)15-18/h5-8,14-16,23,31H,1,9-13H2,2-4H3/t23-/m0/s1 |
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| InChIKey | XSOVKAZSDSSBLC-QHCPKHFHSA-N |
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| XLogP | 4.84 |
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| TPSA | 76.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.45 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate (CID 118308883) is methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate is C=CCOC1(C)CCN(c2c([C@H](O)C(=O)OC)c(C)cc3nc(-c4cccc(Br)c4)cn23)CC1.
What is the InChIKey of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate?
The InChIKey is XSOVKAZSDSSBLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30BrN3O4/c1-5-13-34-26(3)9-11-29(12-10-26)24-22(23(31)25(32)33-4)17(2)14-21-28-20(16-30(21)24)18-7-6-8-19(27)15-18/h5-8,14-16,23,31H,1,9-13H2,2-4H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate?
methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate has a molecular weight of 528.45 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(3-bromophenyl)-7-methyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 118308883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).