About methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118086531) has the molecular formula C28H35N7O4
and a molecular weight of 533.63 g/mol. Its IUPAC name is methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
Molecular Properties
| Compound Name | methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate |
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| PubChem CID | 118086531 |
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| Molecular Formula | C28H35N7O4 |
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| Molecular Weight | 533.63 g/mol |
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| Exact Mass | 533.28 |
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| IUPAC Name | methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate |
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| SMILES | COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3cc(N4CCOCC4)ncn3)c2CC[C@@H]1C |
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| InChI | InChI=1S/C28H35N7O4/c1-19-3-4-23-24(35(19)28(36)37-2)6-5-22(20-16-32-34(17-20)21-7-9-29-10-8-21)27(23)39-26-15-25(30-18-31-26)33-11-13-38-14-12-33/h5-6,15-19,21,29H,3-4,7-14H2,1-2H3/t19-/m0/s1 |
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| InChIKey | VRUNSBGXRXNTHO-IBGZPJMESA-N |
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| XLogP | 3.80 |
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| TPSA | 106.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.63 |
| LogP ≤ 5 | 3.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118086531) is methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CCNCC4)c3)c(Oc3cc(N4CCOCC4)ncn3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is VRUNSBGXRXNTHO-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N7O4/c1-19-3-4-23-24(35(19)28(36)37-2)6-5-22(20-16-32-34(17-20)21-7-9-29-10-8-21)27(23)39-26-15-25(30-18-31-26)33-11-13-38-14-12-33/h5-6,15-19,21,29H,3-4,7-14H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)oxy-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118086531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).