About N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide
N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (PubChem CID 67106443) has the molecular formula C33H33N5O2
and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.
Molecular Properties
| Compound Name | N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide |
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| PubChem CID | 67106443 |
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| Molecular Formula | C33H33N5O2 |
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| Molecular Weight | 531.66 g/mol |
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| Exact Mass | 531.26 |
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| IUPAC Name | N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide |
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| SMILES | Cc1cc(C)nc(CNCCNc2ccc(NC(=O)C(=O)c3c(-c4ccccc4)c(C)c4ccccn34)cc2)c1 |
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| InChI | InChI=1S/C33H33N5O2/c1-22-19-23(2)36-28(20-22)21-34-16-17-35-26-12-14-27(15-13-26)37-33(40)32(39)31-30(25-9-5-4-6-10-25)24(3)29-11-7-8-18-38(29)31/h4-15,18-20,34-35H,16-17,21H2,1-3H3,(H,37,40) |
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| InChIKey | DBTNYUVTTDKSCD-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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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 | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.66 |
| LogP ≤ 5 | 5.95 |
| 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)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The IUPAC name of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide (CID 67106443) is N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The canonical SMILES for N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is Cc1cc(C)nc(CNCCNc2ccc(NC(=O)C(=O)c3c(-c4ccccc4)c(C)c4ccccn34)cc2)c1.
What is the InChIKey of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
The InChIKey is DBTNYUVTTDKSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c1-22-19-23(2)36-28(20-22)21-34-16-17-35-26-12-14-27(15-13-26)37-33(40)32(39)31-30(25-9-5-4-6-10-25)24(3)29-11-7-8-18-38(29)31/h4-15,18-20,34-35H,16-17,21H2,1-3H3,(H,37,40).
What are the key properties of N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide?
N-[4-[2-[(4,6-dimethyl-2-pyridinyl)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide has a molecular weight of 531.66 g/mol, XLogP of 5.95, 10 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)methylamino]ethylamino]phenyl]-2-(1-methyl-2-phenylindolizin-3-yl)-2-oxoacetamide is sourced from PubChem (CID 67106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).