1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid

C13H19N3O4 — CID 64559358

IUPAC1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid
SMILESCN1N=C(C(=O)N2CCCCCC2C(=O)O)CCC1=O
InChIInChI=1S/C13H19N3O4/c1-15-11(17)7-6-9(14-15)12(18)16-8-4-2-3-5-10(16)13(19)20/h10H,2-8H2,1H3,(H,19,20)
InChIKeyCGGJBZQDNDWOCK-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.45
Rot. Bonds2

About 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid

1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid (PubChem CID 64559358) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid
PubChem CID64559358
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid
SMILESCN1N=C(C(=O)N2CCCCCC2C(=O)O)CCC1=O
InChIInChI=1S/C13H19N3O4/c1-15-11(17)7-6-9(14-15)12(18)16-8-4-2-3-5-10(16)13(19)20/h10H,2-8H2,1H3,(H,19,20)
InChIKeyCGGJBZQDNDWOCK-UHFFFAOYSA-N
XLogP0.45
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-methyl-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid
CID 122116543
(2S,4S)-4-hydroxy-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 64712320
2-methyl-6-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 95347326
2-methyl-6-[(3R)-3-pyrrolidin-1-ylazepane-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 95616143
2-methyl-6-[(2S)-2-pyridin-4-ylpyrrolidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 33265057
(2R)-4-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)morpholine-2-carboxylic acid
CID 129366643
2-[cyclopentyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]acetic acid
CID 60825419
6-(4-acetylpiperazine-1-carbonyl)-2-methyl-4,5-dihydropyridazin-3-one
CID 47016916
ethyl (3S)-1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 81338252
1-(5-methylpyrazine-2-carbonyl)azepane-2-carboxylic acid
CID 64561466
(2S)-1-(1-methylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116969
6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 37041328

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid (CID 64559358) is 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid is CN1N=C(C(=O)N2CCCCCC2C(=O)O)CCC1=O.
What is the InChIKey of 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid?
The InChIKey is CGGJBZQDNDWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-15-11(17)7-6-9(14-15)12(18)16-8-4-2-3-5-10(16)13(19)20/h10H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid?
1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).