About 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile
1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile (PubChem CID 59484131) has the molecular formula C27H21ClN6O2
and a molecular weight of 496.96 g/mol. Its IUPAC name is 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile.
Molecular Properties
| Compound Name | 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile |
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| PubChem CID | 59484131 |
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| Molecular Formula | C27H21ClN6O2 |
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| Molecular Weight | 496.96 g/mol |
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| Exact Mass | 496.14 |
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| IUPAC Name | 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile |
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| SMILES | Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccc(C#N)cc3=O)c2n1 |
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| InChI | InChI=1S/C27H21ClN6O2/c1-17-10-21(24-6-8-31-33(24)2)20-4-3-5-25(27(20)32-17)36-16-22-19(13-30-14-23(22)28)15-34-9-7-18(12-29)11-26(34)35/h3-11,13-14H,15-16H2,1-2H3 |
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| InChIKey | BBXSNBMLPWRFMH-UHFFFAOYSA-N |
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| XLogP | 4.65 |
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| TPSA | 98.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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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 | 496.96 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile?
The IUPAC name of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile (CID 59484131) is 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile.
What is the SMILES notation for 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile?
The canonical SMILES for 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile is Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3Cn3ccc(C#N)cc3=O)c2n1.
What is the InChIKey of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile?
The InChIKey is BBXSNBMLPWRFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O2/c1-17-10-21(24-6-8-31-33(24)2)20-4-3-5-25(27(20)32-17)36-16-22-19(13-30-14-23(22)28)15-34-9-7-18(12-29)11-26(34)35/h3-11,13-14H,15-16H2,1-2H3.
What are the key properties of 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile?
1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile has a molecular weight of 496.96 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile is sourced from PubChem (CID 59484131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).