methyl 4-[[6-[4-[N'-(acetyloxymethoxycarbonyl)carbamimidoyl]phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate

C30H36N6O10 — CID 54185453

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
• PubChem CID: 54185453
• Molecular Formula: C30H36N6O10
• Molecular Weight: 640.65 g/mol
• Exact Mass: 640.25
• 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
• SMILES: COC(=O)C1CCC(NC(=O)c2cc(-c3ccc(C(N)=NC(=O)OCOC(C)=O)cc3)nn(CC(=O)N3CCOCC3)c2=O)CC1
• 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)
• InChIKey: PETWMBPADYKAJG-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 210.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).