About [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
[(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 141419888) has the molecular formula C24H26N6O5
and a molecular weight of 478.51 g/mol. Its IUPAC name is [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
Molecular Properties
| Compound Name | [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone |
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| PubChem CID | 141419888 |
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| Molecular Formula | C24H26N6O5 |
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| Molecular Weight | 478.51 g/mol |
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| Exact Mass | 478.20 |
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| IUPAC Name | [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone |
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| SMILES | COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1[N+](=O)[O-] |
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| InChI | InChI=1S/C24H26N6O5/c1-34-23-21(30(32)33)11-17(12-25-23)16-2-3-20-19(10-16)22(27-14-26-20)28-18-4-7-29(13-18)24(31)15-5-8-35-9-6-15/h2-3,10-12,14-15,18H,4-9,13H2,1H3,(H,26,27,28)/t18-/m0/s1 |
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| InChIKey | YSHINJOWYCKPPB-SFHVURJKSA-N |
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| XLogP | 3.05 |
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| TPSA | 132.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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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 | 478.51 |
| LogP ≤ 5 | 3.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 141419888) is [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1[N+](=O)[O-].
What is the InChIKey of [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is YSHINJOWYCKPPB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-34-23-21(30(32)33)11-17(12-25-23)16-2-3-20-19(10-16)22(27-14-26-20)28-18-4-7-29(13-18)24(31)15-5-8-35-9-6-15/h2-3,10-12,14-15,18H,4-9,13H2,1H3,(H,26,27,28)/t18-/m0/s1.
What are the key properties of [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 478.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-(6-methoxy-5-nitro-3-pyridinyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 141419888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).