About methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate
methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate (PubChem CID 19419811) has the molecular formula C25H26N6O5
and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate.
Molecular Properties
| Compound Name | methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate |
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| PubChem CID | 19419811 |
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| Molecular Formula | C25H26N6O5 |
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| Molecular Weight | 490.52 g/mol |
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| Exact Mass | 490.20 |
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| IUPAC Name | methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate |
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| SMILES | [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCN(CC(=O)OC)C(=O)c3ccccc3)c(=O)n(C)n2)cc1 |
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| InChI | InChI=1S/C25H26N6O5/c1-30-25(35)19(14-20(29-30)16-8-10-17(11-9-16)22(26)27)23(33)28-12-13-31(15-21(32)36-2)24(34)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H3,26,27)(H,28,33) |
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| InChIKey | HNLYZSWJDUMDDM-UHFFFAOYSA-N |
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| XLogP | 0.78 |
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| TPSA | 160.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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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 | 490.52 |
| LogP ≤ 5 | 0.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
The IUPAC name of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate (CID 19419811) is methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
The canonical SMILES for methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCN(CC(=O)OC)C(=O)c3ccccc3)c(=O)n(C)n2)cc1.
What is the InChIKey of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
The InChIKey is HNLYZSWJDUMDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-30-25(35)19(14-20(29-30)16-8-10-17(11-9-16)22(26)27)23(33)28-12-13-31(15-21(32)36-2)24(34)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H3,26,27)(H,28,33).
What are the key properties of methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate?
methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate has a molecular weight of 490.52 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 19419811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).