5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

C20H23N3O6 — CID 14154002

IUPAC5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NCC(C#N)(C(=O)OCC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6/c1-12(2)9-29-19(25)20(10-21)11-22-13(3)16(18(24)28-4)17(20)14-6-5-7-15(8-14)23(26)27/h5-8,12,17,22H,9,11H2,1-4H3
InChIKeyUBEJQOXTCFCFDW-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.44
Rot. Bonds6

About 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 14154002) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID14154002
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NCC(C#N)(C(=O)OCC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6/c1-12(2)9-29-19(25)20(10-21)11-22-13(3)16(18(24)28-4)17(20)14-6-5-7-15(8-14)23(26)27/h5-8,12,17,22H,9,11H2,1-4H3
InChIKeyUBEJQOXTCFCFDW-UHFFFAOYSA-N
XLogP2.44
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
3-O-(2-cyanoethyl) 5-O-(2-methylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10432659
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
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
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 14154002) is 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NCC(C#N)(C(=O)OCC(C)C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is UBEJQOXTCFCFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-12(2)9-29-19(25)20(10-21)11-22-13(3)16(18(24)28-4)17(20)14-6-5-7-15(8-14)23(26)27/h5-8,12,17,22H,9,11H2,1-4H3.
What are the key properties of 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 401.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14154002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).