About [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 5308011) has the molecular formula C26H28ClN3O2
and a molecular weight of 449.98 g/mol. Its IUPAC name is [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
Molecular Properties
| Compound Name | [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone |
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| PubChem CID | 5308011 |
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| Molecular Formula | C26H28ClN3O2 |
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| Molecular Weight | 449.98 g/mol |
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| Exact Mass | 449.19 |
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| IUPAC Name | [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone |
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| SMILES | Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCc3ccccc3C2)CC1 |
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| InChI | InChI=1S/C26H28ClN3O2/c1-18-24(28-25(32-18)20-6-8-23(27)9-7-20)17-29-13-10-21(11-14-29)26(31)30-15-12-19-4-2-3-5-22(19)16-30/h2-9,21H,10-17H2,1H3 |
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| InChIKey | FEMYEHRTPZWLCN-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 49.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.98 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 5308011) is [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is FEMYEHRTPZWLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-18-24(28-25(32-18)20-6-8-23(27)9-7-20)17-29-13-10-21(11-14-29)26(31)30-15-12-19-4-2-3-5-22(19)16-30/h2-9,21H,10-17H2,1H3.
What are the key properties of [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 449.98 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 5308011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).