2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid

C17H21N3O5 — CID 120701993

IUPAC2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-25-10-9-14(17(23)24)18-16(22)13-7-8-15(21)20(19-13)11-12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3,(H,18,22)(H,23,24)
InChIKeyQBOQJDOVMGUKLM-UHFFFAOYSA-N
MW347.37 g/mol
LogP0.77
Rot. Bonds8

About 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid

2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 120701993) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID120701993
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-25-10-9-14(17(23)24)18-16(22)13-7-8-15(21)20(19-13)11-12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3,(H,18,22)(H,23,24)
InChIKeyQBOQJDOVMGUKLM-UHFFFAOYSA-N
XLogP0.77
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-3-methylpentanoic acid
CID 119211584
2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-2-cyclopropylacetic acid
CID 119213268
1-benzyl-N-[1-(3-methoxyphenyl)propan-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 86941799
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55738993
1-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55739706
1-benzyl-6-oxo-N'-(1H-pyrrole-2-carbonyl)-4,5-dihydropyridazine-3-carbohydrazide
CID 78879861
3-[[1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119237029
1-benzyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)propyl]-4,5-dihydropyridazine-3-carboxamide
CID 86993326
N-(2-anilino-2-oxo-1-phenylethyl)-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55779299
1-benzyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 136578607
1-benzyl-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51953298
(2R)-4-hydroxy-2-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]butanoic acid
CID 114004932

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid (CID 120701993) is 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid is COCCC(NC(=O)C1=NN(Cc2ccccc2)C(=O)CC1)C(=O)O.
What is the InChIKey of 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid?
The InChIKey is QBOQJDOVMGUKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-25-10-9-14(17(23)24)18-16(22)13-7-8-15(21)20(19-13)11-12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid?
2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 347.37 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120701993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).