About 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 175565340) has the molecular formula C43H38N6O3
and a molecular weight of 686.82 g/mol. Its IUPAC name is 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile |
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| PubChem CID | 175565340 |
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| Molecular Formula | C43H38N6O3 |
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| Molecular Weight | 686.82 g/mol |
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| Exact Mass | 686.30 |
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| IUPAC Name | 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile |
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| SMILES | N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C(=O)CC(c6ccccc6)c6ccccc6)CC5)cn4)c3)n2)c1 |
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| InChI | InChI=1S/C43H38N6O3/c44-26-32-9-7-15-36(23-32)40-17-18-41(50)49(47-40)29-33-10-8-16-37(24-33)43-45-27-38(28-46-43)52-30-31-19-21-48(22-20-31)42(51)25-39(34-11-3-1-4-12-34)35-13-5-2-6-14-35/h1-18,23-24,27-28,31,39H,19-22,25,29-30H2 |
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| InChIKey | WNXISNADPIYVHU-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 114.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.82 |
| LogP ≤ 5 | 7.13 |
| 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-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 175565340) is 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C(=O)CC(c6ccccc6)c6ccccc6)CC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is WNXISNADPIYVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N6O3/c44-26-32-9-7-15-36(23-32)40-17-18-41(50)49(47-40)29-33-10-8-16-37(24-33)43-45-27-38(28-46-43)52-30-31-19-21-48(22-20-31)42(51)25-39(34-11-3-1-4-12-34)35-13-5-2-6-14-35/h1-18,23-24,27-28,31,39H,19-22,25,29-30H2.
What are the key properties of 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 686.82 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[[1-(3,3-diphenylpropanoyl)piperidin-4-yl]methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 175565340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).