About 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (PubChem CID 118251445) has the molecular formula C21H27N5O3
and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.
Molecular Properties
| Compound Name | 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one |
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| PubChem CID | 118251445 |
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| Molecular Formula | C21H27N5O3 |
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| Molecular Weight | 397.48 g/mol |
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| Exact Mass | 397.21 |
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| IUPAC Name | 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one |
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| SMILES | COc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c2)ccn1 |
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| InChI | InChI=1S/C21H27N5O3/c1-25(2)9-4-5-20(27)26-10-7-17(14-26)24-18-11-16(13-23-21(18)28)15-6-8-22-19(12-15)29-3/h4-6,8,11-13,17,24H,7,9-10,14H2,1-3H3,(H,23,28)/b5-4+/t17-/m1/s1 |
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| InChIKey | BLWVVBIBRVSVGU-LAQIPUCWSA-N |
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| XLogP | 1.58 |
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| TPSA | 90.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 397.48 |
| LogP ≤ 5 | 1.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The IUPAC name of 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one (CID 118251445) is 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is COc1cc(-c2c[nH]c(=O)c(N[C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c2)ccn1.
What is the InChIKey of 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
The InChIKey is BLWVVBIBRVSVGU-LAQIPUCWSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-25(2)9-4-5-20(27)26-10-7-17(14-26)24-18-11-16(13-23-21(18)28)15-6-8-22-19(12-15)29-3/h4-6,8,11-13,17,24H,7,9-10,14H2,1-3H3,(H,23,28)/b5-4+/t17-/m1/s1.
What are the key properties of 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one?
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one has a molecular weight of 397.48 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one is sourced from PubChem (CID 118251445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).