About N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide
N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide (PubChem CID 117087098) has the molecular formula C31H35N7O3
and a molecular weight of 553.67 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide.
Molecular Properties
| Compound Name | N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide |
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| PubChem CID | 117087098 |
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| Molecular Formula | C31H35N7O3 |
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| Molecular Weight | 553.67 g/mol |
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| Exact Mass | 553.28 |
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| IUPAC Name | N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide |
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| SMILES | O=C(Cc1cn(-c2ccc(NCCCN3CCCC3=O)nn2)c2ccccc12)Nc1ccc(N2CCOCC2)cc1 |
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| InChI | InChI=1S/C31H35N7O3/c39-30(33-24-8-10-25(11-9-24)36-17-19-41-20-18-36)21-23-22-38(27-6-2-1-5-26(23)27)29-13-12-28(34-35-29)32-14-4-16-37-15-3-7-31(37)40/h1-2,5-6,8-13,22H,3-4,7,14-21H2,(H,32,34)(H,33,39) |
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| InChIKey | WVHWWNMQAOLYEG-UHFFFAOYSA-N |
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| XLogP | 3.86 |
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| TPSA | 104.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.67 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide (CID 117087098) is N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide is O=C(Cc1cn(-c2ccc(NCCCN3CCCC3=O)nn2)c2ccccc12)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide?
The InChIKey is WVHWWNMQAOLYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c39-30(33-24-8-10-25(11-9-24)36-17-19-41-20-18-36)21-23-22-38(27-6-2-1-5-26(23)27)29-13-12-28(34-35-29)32-14-4-16-37-15-3-7-31(37)40/h1-2,5-6,8-13,22H,3-4,7,14-21H2,(H,32,34)(H,33,39).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide?
N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide has a molecular weight of 553.67 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-[1-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridazin-3-yl]indol-3-yl]acetamide is sourced from PubChem (CID 117087098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).