3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H19BrClN2O6- — CID 163153275

IUPAC3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCCCl)[C@@H]1c1cccc(N([O-])O)c1
InChIInChI=1S/C18H19BrClN2O6/c1-10-14(17(23)27-2)15(11-4-3-5-12(8-11)22(25)26)16(13(9-19)21-10)18(24)28-7-6-20/h3-5,8,15,21,25H,6-7,9H2,1-2H3/q-1/t15-/m1/s1
InChIKeyUKBUORIDVCGZHM-OAHLLOKOSA-N
MW474.72 g/mol
LogP2.94
Rot. Bonds7

About 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 163153275) has the molecular formula C18H19BrClN2O6- and a molecular weight of 474.72 g/mol. Its IUPAC name is 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID163153275
Molecular FormulaC18H19BrClN2O6-
Molecular Weight474.72 g/mol
Exact Mass473.01
IUPAC Name3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(CBr)=C(C(=O)OCCCl)[C@@H]1c1cccc(N([O-])O)c1
InChIInChI=1S/C18H19BrClN2O6/c1-10-14(17(23)27-2)15(11-4-3-5-12(8-11)22(25)26)16(13(9-19)21-10)18(24)28-7-6-20/h3-5,8,15,21,25H,6-7,9H2,1-2H3/q-1/t15-/m1/s1
InChIKeyUKBUORIDVCGZHM-OAHLLOKOSA-N
XLogP2.94
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.72
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 95242579
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-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122757
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
2-cyanoethyl (4R)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153664
2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153662
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10896675
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
dimethyl 4-[3-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209637
dimethyl 4-[3-[carbamoyl(sulfanyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647621

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(CBr)=C(C(=O)OCCCl)[C@@H]1c1cccc(N([O-])O)c1.
What is the InChIKey of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UKBUORIDVCGZHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H19BrClN2O6/c1-10-14(17(23)27-2)15(11-4-3-5-12(8-11)22(25)26)16(13(9-19)21-10)18(24)28-7-6-20/h3-5,8,15,21,25H,6-7,9H2,1-2H3/q-1/t15-/m1/s1.
What are the key properties of 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 474.72 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 163153275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).