About 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone
1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 91801112) has the molecular formula C29H32N6O3
and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone |
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| PubChem CID | 91801112 |
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| Molecular Formula | C29H32N6O3 |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.25 |
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| IUPAC Name | 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone |
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| SMILES | [C-]#[N+]c1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OCC1CCN(C(C)=O)CC1 |
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| InChI | InChI=1S/C29H32N6O3/c1-21(36)34-11-8-22(9-12-34)20-38-27-5-3-23(17-26(27)30-2)24-7-10-31-29(18-24)33-28-6-4-25(19-32-28)35-13-15-37-16-14-35/h3-7,10,17-19,22H,8-9,11-16,20H2,1H3,(H,31,32,33) |
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| InChIKey | PMEYAHBGTDHJEZ-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 84.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 512.61 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone (CID 91801112) is 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is [C-]#[N+]c1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OCC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is PMEYAHBGTDHJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-21(36)34-11-8-22(9-12-34)20-38-27-5-3-23(17-26(27)30-2)24-7-10-31-29(18-24)33-28-6-4-25(19-32-28)35-13-15-37-16-14-35/h3-7,10,17-19,22H,8-9,11-16,20H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone?
1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 512.61 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-isocyano-4-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91801112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).