About 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid
5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid (PubChem CID 67623123) has the molecular formula C29H35BrN2O7
and a molecular weight of 603.51 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid.
Molecular Properties
| Compound Name | 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid |
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| PubChem CID | 67623123 |
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| Molecular Formula | C29H35BrN2O7 |
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| Molecular Weight | 603.51 g/mol |
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| Exact Mass | 602.16 |
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| IUPAC Name | 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid |
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| SMILES | COC1CCN(CCC(c2ccccc2)N2CC(Cc3ccccc3Br)OC2=O)CC1.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C25H31BrN2O3.C4H4O4/c1-30-21-11-14-27(15-12-21)16-13-24(19-7-3-2-4-8-19)28-18-22(31-25(28)29)17-20-9-5-6-10-23(20)26;5-3(6)1-2-4(7)8/h2-10,21-22,24H,11-18H2,1H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | IDQYWAOFRIQYQH-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 116.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 603.51 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid?
The IUPAC name of 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid (CID 67623123) is 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid is COC1CCN(CCC(c2ccccc2)N2CC(Cc3ccccc3Br)OC2=O)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid?
The InChIKey is IDQYWAOFRIQYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O3.C4H4O4/c1-30-21-11-14-27(15-12-21)16-13-24(19-7-3-2-4-8-19)28-18-22(31-25(28)29)17-20-9-5-6-10-23(20)26;5-3(6)1-2-4(7)8/h2-10,21-22,24H,11-18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid?
5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid has a molecular weight of 603.51 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-3-[3-(4-methoxypiperidin-1-yl)-1-phenylpropyl]-1,3-oxazolidin-2-one;but-2-enedioic acid is sourced from PubChem (CID 67623123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).