About N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide (PubChem CID 88570046) has the molecular formula C26H29N7O4
and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide.
Molecular Properties
| Compound Name | N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide |
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| PubChem CID | 88570046 |
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| Molecular Formula | C26H29N7O4 |
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| Molecular Weight | 503.56 g/mol |
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| Exact Mass | 503.23 |
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| IUPAC Name | N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide |
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| SMILES | [H]/N=C(/c1ccc(C#C[C@H](CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC=O)cn1)N1CCN(C)CC1 |
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| InChI | InChI=1S/C26H29N7O4/c1-31-9-11-32(12-10-31)24(27)23-8-4-18(14-28-23)3-6-20(30-26(36)29-17-34)16-33-15-19-5-7-21(37-2)13-22(19)25(33)35/h4-5,7-8,13-14,17,20,27H,9-12,15-16H2,1-2H3,(H2,29,30,34,36)/b27-24-/t20-/m1/s1 |
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| InChIKey | FWUKFTVRXAPSDP-XFMXRJAISA-N |
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| XLogP | 0.49 |
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| TPSA | 130.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.56 |
| LogP ≤ 5 | 0.49 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?
The IUPAC name of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide (CID 88570046) is N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide.
What is the SMILES notation for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?
The canonical SMILES for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide is [H]/N=C(/c1ccc(C#C[C@H](CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC=O)cn1)N1CCN(C)CC1.
What is the InChIKey of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?
The InChIKey is FWUKFTVRXAPSDP-XFMXRJAISA-N. The full InChI is InChI=1S/C26H29N7O4/c1-31-9-11-32(12-10-31)24(27)23-8-4-18(14-28-23)3-6-20(30-26(36)29-17-34)16-33-15-19-5-7-21(37-2)13-22(19)25(33)35/h4-5,7-8,13-14,17,20,27H,9-12,15-16H2,1-2H3,(H2,29,30,34,36)/b27-24-/t20-/m1/s1.
What are the key properties of N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide?
N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide has a molecular weight of 503.56 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-4-[6-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]but-3-yn-2-yl]carbamoyl]formamide is sourced from PubChem (CID 88570046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).