About 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile
3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 152920117) has the molecular formula C30H30N6O2
and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile |
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| PubChem CID | 152920117 |
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| Molecular Formula | C30H30N6O2 |
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| Molecular Weight | 506.61 g/mol |
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| Exact Mass | 506.24 |
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| IUPAC Name | 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile |
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| SMILES | C[C@@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O |
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| InChI | InChI=1S/C30H30N6O2/c1-21(36-29(37)10-9-28(34-36)25-7-3-5-23(15-25)17-31)24-6-4-8-26(16-24)30-32-18-27(19-33-30)38-20-22-11-13-35(2)14-12-22/h3-10,15-16,18-19,21-22H,11-14,20H2,1-2H3/t21-/m0/s1 |
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| InChIKey | UIXLPSRJOFRUNA-NRFANRHFSA-N |
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| XLogP | 4.57 |
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| TPSA | 96.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.61 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile (CID 152920117) is 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile is C[C@@H](c1cccc(-c2ncc(OCC3CCN(C)CC3)cn2)c1)n1nc(-c2cccc(C#N)c2)ccc1=O.
What is the InChIKey of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is UIXLPSRJOFRUNA-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-21(36-29(37)10-9-28(34-36)25-7-3-5-23(15-25)17-31)24-6-4-8-26(16-24)30-32-18-27(19-33-30)38-20-22-11-13-35(2)14-12-22/h3-10,15-16,18-19,21-22H,11-14,20H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 506.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S)-1-[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]ethyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 152920117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).