About N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide (PubChem CID 24998551) has the molecular formula C35H35N5O3
and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide.
Molecular Properties
| Compound Name | N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide |
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| PubChem CID | 24998551 |
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| Molecular Formula | C35H35N5O3 |
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| Molecular Weight | 573.70 g/mol |
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| Exact Mass | 573.27 |
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| IUPAC Name | N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide |
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| SMILES | COCc1cc(N2CCN(c3cc(C)cc(C)n3)CC2)ccc1NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12 |
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| InChI | InChI=1S/C35H35N5O3/c1-24-19-25(2)36-32(20-24)39-17-15-38(16-18-39)28-12-13-31(27(21-28)23-43-3)37-35(42)34(41)33-30(26-9-5-4-6-10-26)22-29-11-7-8-14-40(29)33/h4-14,19-22H,15-18,23H2,1-3H3,(H,37,42) |
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| InChIKey | QJSXBUACXPHIRB-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 79.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.70 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide?
The IUPAC name of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide (CID 24998551) is N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide.
What is the SMILES notation for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide?
The canonical SMILES for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide is COCc1cc(N2CCN(c3cc(C)cc(C)n3)CC2)ccc1NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide?
The InChIKey is QJSXBUACXPHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O3/c1-24-19-25(2)36-32(20-24)39-17-15-38(16-18-39)28-12-13-31(27(21-28)23-43-3)37-35(42)34(41)33-30(26-9-5-4-6-10-26)22-29-11-7-8-14-40(29)33/h4-14,19-22H,15-18,23H2,1-3H3,(H,37,42).
What are the key properties of N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide?
N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide has a molecular weight of 573.70 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4,6-dimethyl-2-pyridinyl)piperazin-1-yl]-2-(methoxymethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide is sourced from PubChem (CID 24998551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).