About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 66913288) has the molecular formula C36H37N3O2
and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide.
Molecular Properties
| Compound Name | N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide |
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| PubChem CID | 66913288 |
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| Molecular Formula | C36H37N3O2 |
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| Molecular Weight | 543.71 g/mol |
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| Exact Mass | 543.29 |
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| IUPAC Name | N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide |
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| SMILES | CCc1ccc(CN(C(=O)C=Cc2ccc(C)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCc3ccccc3C2)cc1 |
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| InChI | InChI=1S/C36H37N3O2/c1-3-28-15-17-30(18-16-28)25-39(35(40)20-19-29-13-11-27(2)12-14-29)34(24-33-10-6-7-22-37-33)36(41)38-23-21-31-8-4-5-9-32(31)26-38/h4-20,22,34H,3,21,23-26H2,1-2H3/t34-/m0/s1 |
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| InChIKey | MNJFVCQLPUENET-UMSFTDKQSA-N |
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| XLogP | 6.19 |
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| TPSA | 53.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.71 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide (CID 66913288) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide is CCc1ccc(CN(C(=O)C=Cc2ccc(C)cc2)[C@@H](Cc2ccccn2)C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is MNJFVCQLPUENET-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H37N3O2/c1-3-28-15-17-30(18-16-28)25-39(35(40)20-19-29-13-11-27(2)12-14-29)34(24-33-10-6-7-22-37-33)36(41)38-23-21-31-8-4-5-9-32(31)26-38/h4-20,22,34H,3,21,23-26H2,1-2H3/t34-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 543.71 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-pyridin-2-ylpropan-2-yl]-N-[(4-ethylphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 66913288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).