methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate

C22H27N5O4 — CID 19419458

IUPACmethyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)N(C)C3CCC(C(=O)OC)CC3)c(=O)n(C)n2)cc1
InChIInChI=1S/C22H27N5O4/c1-26(16-10-8-15(9-11-16)22(30)31-3)20(28)17-12-18(25-27(2)21(17)29)13-4-6-14(7-5-13)19(23)24/h4-7,12,15-16H,8-11H2,1-3H3,(H3,23,24)
InChIKeyPZYOJVGLBJOOLU-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.54
Rot. Bonds5

About methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate

methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 19419458) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
PubChem CID19419458
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namemethyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)N(C)C3CCC(C(=O)OC)CC3)c(=O)n(C)n2)cc1
InChIInChI=1S/C22H27N5O4/c1-26(16-10-8-15(9-11-16)22(30)31-3)20(28)17-12-18(25-27(2)21(17)29)13-4-6-14(7-5-13)19(23)24/h4-7,12,15-16H,8-11H2,1-3H3,(H3,23,24)
InChIKeyPZYOJVGLBJOOLU-UHFFFAOYSA-N
XLogP1.54
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Pentanoic acid, 5-(((6-(4-(aminoiminomethyl)phenyl)-2,3-dihydro-2-methyl-3-oxo-4-pyridazinyl)carbonyl)amino)-
CID 3073584
4-(((6-(4-Carbamimidoylphenyl)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
CID 3073585
4-((6-(4-Carbamimidoylphenyl)-2-methyl-3-oxo-2,3-dihydropyridazine-4-carbonyl)(methyl)amino)cyclohexane-1-carboxylic acid
CID 3073586
4-(((6-(4-(Aminomethyl)phenyl)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid--hydrogen chloride (1/1)
CID 3073591
6-(4-(N'-(Methoxycarbonyl)carbamimidoyl)phenyl)-N-(4-(methoxycarbonyl)cyclohexyl)-2-methyl-3-oxo-2,3-dihydropyridazine-4-carboximidic acid
CID 137321928
4-[[6-[4-(Aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 3073592
4-[[6-(4-Carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19419499
Methyl 4-[[6-(4-carbamimidoyl-2-fluorophenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419659
methyl 4-[[6-[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 9588891
methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 3073587
4-[[6-(4-Carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 19419462
4-[[6-(4-Carbamimidoylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 19419463

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate (CID 19419458) is methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate is [H]/N=C(\N)c1ccc(-c2cc(C(=O)N(C)C3CCC(C(=O)OC)CC3)c(=O)n(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is PZYOJVGLBJOOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-26(16-10-8-15(9-11-16)22(30)31-3)20(28)17-12-18(25-27(2)21(17)29)13-4-6-14(7-5-13)19(23)24/h4-7,12,15-16H,8-11H2,1-3H3,(H3,23,24).
What are the key properties of methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate?
methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19419458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).