About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (PubChem CID 66913518) has the molecular formula C37H34N6O2
and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide |
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| PubChem CID | 66913518 |
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| Molecular Formula | C37H34N6O2 |
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| Molecular Weight | 594.72 g/mol |
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| Exact Mass | 594.27 |
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| IUPAC Name | N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide |
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| SMILES | Cc1ncc(C=CC(=O)N(Cc2ccc(-c3ncccn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1 |
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| InChI | InChI=1S/C37H34N6O2/c1-27-40-23-30(24-41-27)14-17-35(44)43(25-29-12-15-32(16-13-29)36-38-19-7-20-39-36)34(22-28-8-3-2-4-9-28)37(45)42-21-18-31-10-5-6-11-33(31)26-42/h2-17,19-20,23-24,34H,18,21-22,25-26H2,1H3 |
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| InChIKey | QSKROKZAGGNOPL-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 92.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.72 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide (CID 66913518) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is Cc1ncc(C=CC(=O)N(Cc2ccc(-c3ncccn3)cc2)C(Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cn1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?
The InChIKey is QSKROKZAGGNOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O2/c1-27-40-23-30(24-41-27)14-17-35(44)43(25-29-12-15-32(16-13-29)36-38-19-7-20-39-36)34(22-28-8-3-2-4-9-28)37(45)42-21-18-31-10-5-6-11-33(31)26-42/h2-17,19-20,23-24,34H,18,21-22,25-26H2,1H3.
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide has a molecular weight of 594.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-3-(2-methylpyrimidin-5-yl)-N-[(4-pyrimidin-2-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 66913518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).