About 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one
2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one (PubChem CID 59484255) has the molecular formula C29H24ClN5O2
and a molecular weight of 510.00 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one |
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| PubChem CID | 59484255 |
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| Molecular Formula | C29H24ClN5O2 |
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| Molecular Weight | 510.00 g/mol |
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| Exact Mass | 509.16 |
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| IUPAC Name | 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one |
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| SMILES | Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CN3Cc4ccccc4C3=O)c2n1 |
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| InChI | InChI=1S/C29H24ClN5O2/c1-18-12-23(26-10-11-32-34(26)2)22-8-5-9-27(28(22)33-18)37-17-24-20(13-31-14-25(24)30)16-35-15-19-6-3-4-7-21(19)29(35)36/h3-14H,15-17H2,1-2H3 |
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| InChIKey | ZXSZTIZRFBXDDC-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 73.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.00 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one (CID 59484255) is 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one is Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CN3Cc4ccccc4C3=O)c2n1.
What is the InChIKey of 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one?
The InChIKey is ZXSZTIZRFBXDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O2/c1-18-12-23(26-10-11-32-34(26)2)22-8-5-9-27(28(22)33-18)37-17-24-20(13-31-14-25(24)30)16-35-15-19-6-3-4-7-21(19)29(35)36/h3-14H,15-17H2,1-2H3.
What are the key properties of 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one?
2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one has a molecular weight of 510.00 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 59484255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).