About (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 68527527) has the molecular formula C26H26N4O4
and a molecular weight of 458.52 g/mol. Its IUPAC name is (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 68527527 |
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| Molecular Formula | C26H26N4O4 |
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| Molecular Weight | 458.52 g/mol |
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| Exact Mass | 458.20 |
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| IUPAC Name | (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one |
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| SMILES | Nc1ccc(Oc2cccc(C(=O)/C=C/N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)nc1 |
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| InChI | InChI=1S/C26H26N4O4/c27-21-5-7-26(28-16-21)34-22-3-1-2-20(15-22)23(31)8-9-29-10-12-30(13-11-29)17-19-4-6-24-25(14-19)33-18-32-24/h1-9,14-16H,10-13,17-18,27H2/b9-8+ |
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| InChIKey | GMOINFLFZYTPOR-CMDGGOBGSA-N |
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| XLogP | 3.70 |
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| TPSA | 90.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.52 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_OC_no_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 68527527) is (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one is Nc1ccc(Oc2cccc(C(=O)/C=C/N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)nc1.
What is the InChIKey of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GMOINFLFZYTPOR-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H26N4O4/c27-21-5-7-26(28-16-21)34-22-3-1-2-20(15-22)23(31)8-9-29-10-12-30(13-11-29)17-19-4-6-24-25(14-19)33-18-32-24/h1-9,14-16H,10-13,17-18,27H2/b9-8+.
What are the key properties of (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 68527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).