dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H30N2O6 — CID 174540404

IUPACdimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC1(C)NC(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)c1ccccc1
InChIInChI=1S/C26H30N2O6/c1-6-15-25(3)26(24(30)34-5,19-12-8-7-9-13-19)22(21(17(2)27-25)23(29)33-4)18-11-10-14-20(16-18)28(31)32/h7-14,16,22,27H,6,15H2,1-5H3
InChIKeyJQGIXRMOBUEZAT-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.40
Rot. Bonds7

About dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 174540404) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID174540404
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Namedimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC1(C)NC(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)c1ccccc1
InChIInChI=1S/C26H30N2O6/c1-6-15-25(3)26(24(30)34-5,19-12-8-7-9-13-19)22(21(17(2)27-25)23(29)33-4)18-11-10-14-20(16-18)28(31)32/h7-14,16,22,27H,6,15H2,1-5H3
InChIKeyJQGIXRMOBUEZAT-UHFFFAOYSA-N
XLogP4.40
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-[(E)-prop-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 70092479
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
CID 67900290
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
5-O-[3-[butyl(2-phenoxyethyl)amino]propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70437226
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896950
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
5-O-(butoxymethyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70301821
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
methyl 5-(methoxymethylcarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 21155137
3-O-methyl 5-O-(2-methylpropyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846138
5-O-methyl 3-O-(2-methylpropyl) 3-cyano-6-methyl-4-(3-nitrophenyl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 14154002

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 174540404) is dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCC1(C)NC(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C1(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JQGIXRMOBUEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-6-15-25(3)26(24(30)34-5,19-12-8-7-9-13-19)22(21(17(2)27-25)23(29)33-4)18-11-10-14-20(16-18)28(31)32/h7-14,16,22,27H,6,15H2,1-5H3.
What are the key properties of dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 466.53 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 174540404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).