5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C20H17N5O7 — CID 101114541

IUPAC5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2nonc2C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O7/c1-10-16(19(26)30-3)18(12-5-4-6-13(7-12)25(28)29)17(11(2)22-10)20(27)31-9-15-14(8-21)23-32-24-15/h4-7,18,22H,9H2,1-3H3
InChIKeySZASJMXIZWSJNO-UHFFFAOYSA-N
MW439.38 g/mol
LogP2.00
Rot. Bonds6

About 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 101114541) has the molecular formula C20H17N5O7 and a molecular weight of 439.38 g/mol. Its IUPAC name is 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID101114541
Molecular FormulaC20H17N5O7
Molecular Weight439.38 g/mol
Exact Mass439.11
IUPAC Name5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2nonc2C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H17N5O7/c1-10-16(19(26)30-3)18(12-5-4-6-13(7-12)25(28)29)17(11(2)22-10)20(27)31-9-15-14(8-21)23-32-24-15/h4-7,18,22H,9H2,1-3H3
InChIKeySZASJMXIZWSJNO-UHFFFAOYSA-N
XLogP2.00
TPSA170.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-[4-(4-cyanophenyl)but-3-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3064393
5-O-[(E)-4-(4-cyanophenyl)but-3-enyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 6447855
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
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-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038

Frequently Asked Questions

What is the IUPAC name of 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 101114541) is 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2nonc2C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SZASJMXIZWSJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O7/c1-10-16(19(26)30-3)18(12-5-4-6-13(7-12)25(28)29)17(11(2)22-10)20(27)31-9-15-14(8-21)23-32-24-15/h4-7,18,22H,9H2,1-3H3.
What are the key properties of 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 439.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(4-cyano-1,2,5-oxadiazol-3-yl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 101114541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).