About 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166794997) has the molecular formula C28H34N6O4
and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
Molecular Properties
| Compound Name | 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide |
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| PubChem CID | 166794997 |
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| Molecular Formula | C28H34N6O4 |
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| Molecular Weight | 518.62 g/mol |
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| Exact Mass | 518.26 |
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| IUPAC Name | 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide |
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| SMILES | CNC(=O)C(CCC=O)N1Cc2c(OCc3cn([C@H](Cc4ccccc4)CN(C)C)nn3)cccc2C1=O |
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| InChI | InChI=1S/C28H34N6O4/c1-29-27(36)25(12-8-14-35)33-18-24-23(28(33)37)11-7-13-26(24)38-19-21-16-34(31-30-21)22(17-32(2)3)15-20-9-5-4-6-10-20/h4-7,9-11,13-14,16,22,25H,8,12,15,17-19H2,1-3H3,(H,29,36)/t22-,25?/m1/s1 |
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| InChIKey | XYCVEAJOFACTMU-UFUCKMQHSA-N |
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| XLogP | 2.25 |
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| TPSA | 109.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.62 |
| LogP ≤ 5 | 2.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166794997) is 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(OCc3cn([C@H](Cc4ccccc4)CN(C)C)nn3)cccc2C1=O.
What is the InChIKey of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is XYCVEAJOFACTMU-UFUCKMQHSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-29-27(36)25(12-8-14-35)33-18-24-23(28(33)37)11-7-13-26(24)38-19-21-16-34(31-30-21)22(17-32(2)3)15-20-9-5-4-6-10-20/h4-7,9-11,13-14,16,22,25H,8,12,15,17-19H2,1-3H3,(H,29,36)/t22-,25?/m1/s1.
What are the key properties of 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 518.62 g/mol, XLogP of 2.25, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[1-[(2R)-1-(dimethylamino)-3-phenylpropan-2-yl]triazol-4-yl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166794997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).