About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 70652442) has the molecular formula C31H37N3O4
and a molecular weight of 515.65 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
Molecular Properties
| Compound Name | (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one |
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| PubChem CID | 70652442 |
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| Molecular Formula | C31H37N3O4 |
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| Molecular Weight | 515.65 g/mol |
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| Exact Mass | 515.28 |
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| IUPAC Name | (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one |
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| SMILES | C[C@@H](c1ccc(-c2cccc(N3CCOCC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O |
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| InChI | InChI=1S/C31H37N3O4/c1-23(34-17-16-31(38-29(34)35,22-30(2,3)36)26-8-5-4-6-9-26)24-12-14-25(15-13-24)27-10-7-11-28(32-27)33-18-20-37-21-19-33/h4-15,23,36H,16-22H2,1-3H3/t23-,31-/m0/s1 |
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| InChIKey | PYYVBHNLQYBFFB-FWUCURJTSA-N |
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| XLogP | 5.55 |
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| TPSA | 75.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.65 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 70652442) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2cccc(N3CCOCC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is PYYVBHNLQYBFFB-FWUCURJTSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-23(34-17-16-31(38-29(34)35,22-30(2,3)36)26-8-5-4-6-9-26)24-12-14-25(15-13-24)27-10-7-11-28(32-27)33-18-20-37-21-19-33/h4-15,23,36H,16-22H2,1-3H3/t23-,31-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 515.65 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-morpholin-4-yl-2-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 70652442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).