About 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one
8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (PubChem CID 129104509) has the molecular formula C28H33FN6O2
and a molecular weight of 504.61 g/mol. Its IUPAC name is 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.
Molecular Properties
| Compound Name | 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one |
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| PubChem CID | 129104509 |
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| Molecular Formula | C28H33FN6O2 |
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| Molecular Weight | 504.61 g/mol |
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| Exact Mass | 504.26 |
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| IUPAC Name | 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one |
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| SMILES | CN(C)C1CCN(c2ccc(-c3cc4c(cc3F)ncc3c4n([C@H]4CCCOC4)c(=O)n3C)cn2)CC1 |
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| InChI | InChI=1S/C28H33FN6O2/c1-32(2)19-8-10-34(11-9-19)26-7-6-18(15-31-26)21-13-22-24(14-23(21)29)30-16-25-27(22)35(28(36)33(25)3)20-5-4-12-37-17-20/h6-7,13-16,19-20H,4-5,8-12,17H2,1-3H3/t20-/m0/s1 |
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| InChIKey | XQNYIYQQAOGRJK-FQEVSTJZSA-N |
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| XLogP | 3.97 |
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| TPSA | 68.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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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 | 504.61 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one (CID 129104509) is 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is CN(C)C1CCN(c2ccc(-c3cc4c(cc3F)ncc3c4n([C@H]4CCCOC4)c(=O)n3C)cn2)CC1.
What is the InChIKey of 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is XQNYIYQQAOGRJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-32(2)19-8-10-34(11-9-19)26-7-6-18(15-31-26)21-13-22-24(14-23(21)29)30-16-25-27(22)35(28(36)33(25)3)20-5-4-12-37-17-20/h6-7,13-16,19-20H,4-5,8-12,17H2,1-3H3/t20-/m0/s1.
What are the key properties of 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one?
8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 504.61 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-7-fluoro-3-methyl-1-[(3S)-oxan-3-yl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 129104509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).