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

C20H23N5O4 — CID 3073585

IUPAC4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(C)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-25-19(27)15(18(26)23-14-8-6-13(7-9-14)20(28)29)10-16(24-25)11-2-4-12(5-3-11)17(21)22/h2-5,10,13-14H,6-9H2,1H3,(H3,21,22)(H,23,26)(H,28,29)
InChIKeyXECFEKYYVYEYTF-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.10
Rot. Bonds5

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

4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 3073585) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID3073585
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(C(=O)O)CC3)c(=O)n(C)n2)cc1
InChIInChI=1S/C20H23N5O4/c1-25-19(27)15(18(26)23-14-8-6-13(7-9-14)20(28)29)10-16(24-25)11-2-4-12(5-3-11)17(21)22/h2-5,10,13-14H,6-9H2,1H3,(H3,21,22)(H,23,26)(H,28,29)
InChIKeyXECFEKYYVYEYTF-UHFFFAOYSA-N
XLogP1.10
TPSA151.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.10
H-Bond Donors ≤ 54
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]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 3073585) is 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NC3CCC(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]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XECFEKYYVYEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-25-19(27)15(18(26)23-14-8-6-13(7-9-14)20(28)29)10-16(24-25)11-2-4-12(5-3-11)17(21)22/h2-5,10,13-14H,6-9H2,1H3,(H3,21,22)(H,23,26)(H,28,29).
What are the key properties of 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 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]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3073585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).