About methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 3073587) has the molecular formula C23H27N5O6
and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate |
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| PubChem CID | 3073587 |
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| Molecular Formula | C23H27N5O6 |
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| Molecular Weight | 469.50 g/mol |
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| Exact Mass | 469.20 |
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| IUPAC Name | methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate |
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| SMILES | COC(=O)N=C(N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(C)n2)cc1 |
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| InChI | InChI=1S/C23H27N5O6/c1-28-21(30)17(20(29)25-16-10-8-15(9-11-16)22(31)33-2)12-18(27-28)13-4-6-14(7-5-13)19(24)26-23(32)34-3/h4-7,12,15-16H,8-11H2,1-3H3,(H,25,29)(H2,24,26,32) |
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| InChIKey | YCSRUXHQFAELLM-UHFFFAOYSA-N |
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| XLogP | 1.38 |
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| TPSA | 154.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 469.50 |
| LogP ≤ 5 | 1.38 |
| H-Bond Donors ≤ 5 | 2 |
| 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 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 3073587) is methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)N=C(N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)OC)CC3)c(=O)n(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is YCSRUXHQFAELLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-28-21(30)17(20(29)25-16-10-8-15(9-11-16)22(31)33-2)12-18(27-28)13-4-6-14(7-5-13)19(24)26-23(32)34-3/h4-7,12,15-16H,8-11H2,1-3H3,(H,25,29)(H2,24,26,32).
What are the key properties of methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 3073587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).