4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid

C18H21N3O6 — CID 91788278

IUPAC4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid
SMILESCN1N=C(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C(=O)O)cc2)CCC1=O
InChIInChI=1S/C18H21N3O6/c1-21-16(22)7-6-13(20-21)17(23)19-14-10-26-9-8-15(14)27-12-4-2-11(3-5-12)18(24)25/h2-5,14-15H,6-10H2,1H3,(H,19,23)(H,24,25)/t14-,15-/m1/s1
InChIKeyXHMRHNIRTPXPDD-HUUCEWRRSA-N
MW375.38 g/mol
LogP0.65
Rot. Bonds5

About 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid

4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid (PubChem CID 91788278) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid
PubChem CID91788278
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid
SMILESCN1N=C(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C(=O)O)cc2)CCC1=O
InChIInChI=1S/C18H21N3O6/c1-21-16(22)7-6-13(20-21)17(23)19-14-10-26-9-8-15(14)27-12-4-2-11(3-5-12)18(24)25/h2-5,14-15H,6-10H2,1H3,(H,19,23)(H,24,25)/t14-,15-/m1/s1
InChIKeyXHMRHNIRTPXPDD-HUUCEWRRSA-N
XLogP0.65
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R,4R)-3-(1,3-thiazole-4-carbonylamino)oxan-4-yl]oxybenzoic acid
CID 91783137
4-[(3R,4R)-3-[[2-(methanesulfonamido)acetyl]amino]oxan-4-yl]oxybenzoic acid
CID 91765912
4-[(3R,4R)-3-[(2-pyridin-2-ylacetyl)amino]oxan-4-yl]oxybenzoic acid
CID 91782980
1-methyl-6-oxo-N-(2-phenylcyclopropyl)-4,5-dihydropyridazine-3-carboxamide
CID 75462215
4-[(3S,4R)-4-[(2-ethylpyrimidine-5-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91791344
4-[(3S,4R)-4-[(2,5-dimethylfuran-3-carbonyl)amino]oxan-3-yl]oxybenzoic acid
CID 91796230
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
4-[(3R,4R)-3-[(3-fluoro-4-pyridinyl)amino]oxan-4-yl]oxybenzoic acid
CID 91792650
1-methyl-N-(2-methylcyclohexyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46643836
4-[(3S,4R)-4-[[4-(hydroxymethyl)pyridine-2-carbonyl]amino]oxan-3-yl]oxybenzoic acid
CID 91774592
4-[3-[[2-(dimethylamino)acetyl]amino]oxan-4-yl]oxybenzamide
CID 156608507
3-cyano-N-[(3R,4R)-4-(4-cyanophenoxy)oxan-3-yl]benzamide
CID 91768615

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid?
The IUPAC name of 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid (CID 91788278) is 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid?
The canonical SMILES for 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid is CN1N=C(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C(=O)O)cc2)CCC1=O.
What is the InChIKey of 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid?
The InChIKey is XHMRHNIRTPXPDD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-21-16(22)7-6-13(20-21)17(23)19-14-10-26-9-8-15(14)27-12-4-2-11(3-5-12)18(24)25/h2-5,14-15H,6-10H2,1H3,(H,19,23)(H,24,25)/t14-,15-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid?
4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid has a molecular weight of 375.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]oxan-4-yl]oxybenzoic acid is sourced from PubChem (CID 91788278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).