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

C21H25N5O4 — CID 3073586

IUPAC4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)N(C)C3CCC(C(=O)O)CC3)c(=O)n(C)n2)cc1
InChIInChI=1S/C21H25N5O4/c1-25(15-9-7-14(8-10-15)21(29)30)19(27)16-11-17(24-26(2)20(16)28)12-3-5-13(6-4-12)18(22)23/h3-6,11,14-15H,7-10H2,1-2H3,(H3,22,23)(H,29,30)
InChIKeyWHLXSPFASDAHOU-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.45
Rot. Bonds5

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

4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 3073586) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID3073586
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)N(C)C3CCC(C(=O)O)CC3)c(=O)n(C)n2)cc1
InChIInChI=1S/C21H25N5O4/c1-25(15-9-7-14(8-10-15)21(29)30)19(27)16-11-17(24-26(2)20(16)28)12-3-5-13(6-4-12)18(22)23/h3-6,11,14-15H,7-10H2,1-2H3,(H3,22,23)(H,29,30)
InChIKeyWHLXSPFASDAHOU-UHFFFAOYSA-N
XLogP1.45
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid (CID 3073586) is 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(-c2cc(C(=O)N(C)C3CCC(C(=O)O)CC3)c(=O)n(C)n2)cc1.
What is the InChIKey of 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WHLXSPFASDAHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-25(15-9-7-14(8-10-15)21(29)30)19(27)16-11-17(24-26(2)20(16)28)12-3-5-13(6-4-12)18(22)23/h3-6,11,14-15H,7-10H2,1-2H3,(H3,22,23)(H,29,30).
What are the key properties of 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid?
4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3073586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).