5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C14H15N3O6-2 — CID 163121944

IUPAC5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)[O-])C(c2cccc(N([O-])O)c2)C(N(O)O)=C(C)N1
InChIInChI=1S/C14H16N3O6/c1-7-11(14(18)19)12(13(17(22)23)8(2)15-7)9-4-3-5-10(6-9)16(20)21/h3-6,12,15,20,22-23H,1-2H3,(H,18,19)/q-1/p-1
InChIKeyQXKOJUSRGLVKRV-UHFFFAOYSA-M
MW321.29 g/mol
LogP0.40
Rot. Bonds4

About 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 163121944) has the molecular formula C14H15N3O6-2 and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID163121944
Molecular FormulaC14H15N3O6-2
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C(=O)[O-])C(c2cccc(N([O-])O)c2)C(N(O)O)=C(C)N1
InChIInChI=1S/C14H16N3O6/c1-7-11(14(18)19)12(13(17(22)23)8(2)15-7)9-4-3-5-10(6-9)16(20)21/h3-6,12,15,20,22-23H,1-2H3,(H,18,19)/q-1/p-1
InChIKeyQXKOJUSRGLVKRV-UHFFFAOYSA-M
XLogP0.40
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153662
2-cyanoethyl (4R)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153664
(4R)-5-[hydroxy(oxido)amino]-N-[2-[hydroxy(oxido)amino]oxyethyl]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxamide
CID 163163992
4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22250345
ethyl 4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163121665
(4R)-5-(dihydroxyamino)-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 163116856
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
3-N,5-N-bis(2-ethoxyphenyl)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 21141856
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163141654
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163153275
dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647621
dimethyl 4-[3-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209637

Frequently Asked Questions

What is the IUPAC name of 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 163121944) is 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)[O-])C(c2cccc(N([O-])O)c2)C(N(O)O)=C(C)N1.
What is the InChIKey of 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QXKOJUSRGLVKRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N3O6/c1-7-11(14(18)19)12(13(17(22)23)8(2)15-7)9-4-3-5-10(6-9)16(20)21/h3-6,12,15,20,22-23H,1-2H3,(H,18,19)/q-1/p-1.
What are the key properties of 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 321.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dihydroxyamino)-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 163121944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).