About methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 54185453) has the molecular formula C30H36N6O10
and a molecular weight of 640.65 g/mol. Its IUPAC name is methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate |
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| PubChem CID | 54185453 |
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| Molecular Formula | C30H36N6O10 |
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| Molecular Weight | 640.65 g/mol |
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| Exact Mass | 640.25 |
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| IUPAC Name | methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate |
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| SMILES | COC(=O)C1CCC(NC(=O)c2cc(-c3ccc(C(N)=NC(=O)OCOC(C)=O)cc3)nn(CC(=O)N3CCOCC3)c2=O)CC1 |
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| InChI | InChI=1S/C30H36N6O10/c1-18(37)45-17-46-30(42)33-26(31)20-5-3-19(4-6-20)24-15-23(27(39)32-22-9-7-21(8-10-22)29(41)43-2)28(40)36(34-24)16-25(38)35-11-13-44-14-12-35/h3-6,15,21-22H,7-14,16-17H2,1-2H3,(H,32,39)(H2,31,33,42) |
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| InChIKey | PETWMBPADYKAJG-UHFFFAOYSA-N |
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| XLogP | 0.59 |
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| TPSA | 210.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.65 |
| LogP ≤ 5 | 0.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 54185453) is methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)c2cc(-c3ccc(C(N)=NC(=O)OCOC(C)=O)cc3)nn(CC(=O)N3CCOCC3)c2=O)CC1.
What is the InChIKey of methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is PETWMBPADYKAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O10/c1-18(37)45-17-46-30(42)33-26(31)20-5-3-19(4-6-20)24-15-23(27(39)32-22-9-7-21(8-10-22)29(41)43-2)28(40)36(34-24)16-25(38)35-11-13-44-14-12-35/h3-6,15,21-22H,7-14,16-17H2,1-2H3,(H,32,39)(H2,31,33,42).
What are the key properties of methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 640.65 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 54185453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).