About N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (PubChem CID 67105998) has the molecular formula C32H31N5O2
and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.
Molecular Properties
| Compound Name | N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide |
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| PubChem CID | 67105998 |
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| Molecular Formula | C32H31N5O2 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.25 |
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| IUPAC Name | N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide |
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| SMILES | Cc1cc(C)nc(NCCNc2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4cccc(C)n34)cc2)c1 |
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| InChI | InChI=1S/C32H31N5O2/c1-21-18-22(2)35-29(19-21)34-17-16-33-25-12-14-26(15-13-25)36-32(39)31(38)30-28(24-9-5-4-6-10-24)20-27-11-7-8-23(3)37(27)30/h4-15,18-20,33H,16-17H2,1-3H3,(H,34,35)(H,36,39) |
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| InChIKey | PGRUTFKZHQZHDT-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 87.53 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (CID 67105998) is N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is Cc1cc(C)nc(NCCNc2ccc(NC(=O)C(=O)c3c(-c4ccccc4)cc4cccc(C)n34)cc2)c1.
What is the InChIKey of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The InChIKey is PGRUTFKZHQZHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-21-18-22(2)35-29(19-21)34-17-16-33-25-12-14-26(15-13-25)36-32(39)31(38)30-28(24-9-5-4-6-10-24)20-27-11-7-8-23(3)37(27)30/h4-15,18-20,33H,16-17H2,1-3H3,(H,34,35)(H,36,39).
What are the key properties of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide has a molecular weight of 517.63 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)amino]ethylamino]phenyl]-2-(5-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is sourced from PubChem (CID 67105998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).