4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H24N4O4 — CID 3073592

IUPAC4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(-c2ccc(CN)cc2)cc(C(=O)NC2CCC(C(=O)O)CC2)c1=O
InChIInChI=1S/C20H24N4O4/c1-24-19(26)16(10-17(23-24)13-4-2-12(11-21)3-5-13)18(25)22-15-8-6-14(7-9-15)20(27)28/h2-5,10,14-15H,6-9,11,21H2,1H3,(H,22,25)(H,27,28)
InChIKeyJOBMLLGSSJMYLC-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.28
Rot. Bonds5

About 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 3073592) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID3073592
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCn1nc(-c2ccc(CN)cc2)cc(C(=O)NC2CCC(C(=O)O)CC2)c1=O
InChIInChI=1S/C20H24N4O4/c1-24-19(26)16(10-17(23-24)13-4-2-12(11-21)3-5-13)18(25)22-15-8-6-14(7-9-15)20(27)28/h2-5,10,14-15H,6-9,11,21H2,1H3,(H,22,25)(H,27,28)
InChIKeyJOBMLLGSSJMYLC-UHFFFAOYSA-N
XLogP1.28
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid 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-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
4-[[1-[(4-Fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229584
3-[(3-Methyl-4-oxophthalazine-1-carbonyl)amino]-3-(4-methylphenyl)propanoic acid
CID 16346583
3-[(1-Benzyl-6-oxopyridazine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 45461371
methyl 4-[[6-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 3073587

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 3073592) is 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is Cn1nc(-c2ccc(CN)cc2)cc(C(=O)NC2CCC(C(=O)O)CC2)c1=O.
What is the InChIKey of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JOBMLLGSSJMYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-24-19(26)16(10-17(23-24)13-4-2-12(11-21)3-5-13)18(25)22-15-8-6-14(7-9-15)20(27)28/h2-5,10,14-15H,6-9,11,21H2,1H3,(H,22,25)(H,27,28).
What are the key properties of 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 384.44 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(aminomethyl)phenyl]-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3073592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).