5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid

C26H31N3O6 — CID 67900290

IUPAC5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)(CCNCCc2ccccc2)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H31N3O6/c1-17-21(25(32)35-3)22(19-10-7-11-20(16-19)29(33)34)23(24(30)31)26(2,28-17)13-15-27-14-12-18-8-5-4-6-9-18/h4-11,16,22-23,27-28H,12-15H2,1-3H3,(H,30,31)
InChIKeyVUKFNKKTIRGLKY-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.41
Rot. Bonds10

About 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid

5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 67900290) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID67900290
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)NC(C)(CCNCCc2ccccc2)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H31N3O6/c1-17-21(25(32)35-3)22(19-10-7-11-20(16-19)29(33)34)23(24(30)31)26(2,28-17)13-15-27-14-12-18-8-5-4-6-9-18/h4-11,16,22-23,27-28H,12-15H2,1-3H3,(H,30,31)
InChIKeyVUKFNKKTIRGLKY-UHFFFAOYSA-N
XLogP3.41
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
2-[3-(4-benzoylpiperazin-1-yl)-3-methylbutyl]-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3-carboxylic acid;hydrochloride
CID 173392093
3-O-methyl 5-O-[3-methyl-1-(2-phenylethyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 77146912
5-O-ethyl 3-O-methyl 2-(4-benzhydrylpiperazin-1-yl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 69492439
dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174540404
3-O-methyl 5-O-[3-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 77146911
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
5-O-[2-(dibenzylamino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 171390228
dimethyl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12896949
5-phenylpentyl (5Z)-5-[hydroxy(methoxy)methylidene]-2-methyl-4-(3-nitrophenyl)-6-oxo-1,4-dihydropyridine-3-carboxylate
CID 21242872
5-methoxycarbonyl-2-methyl-4-(3-nitrophenyl)-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70054780

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid (CID 67900290) is 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)NC(C)(CCNCCc2ccccc2)C(C(=O)O)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is VUKFNKKTIRGLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-17-21(25(32)35-3)22(19-10-7-11-20(16-19)29(33)34)23(24(30)31)26(2,28-17)13-15-27-14-12-18-8-5-4-6-9-18/h4-11,16,22-23,27-28H,12-15H2,1-3H3,(H,30,31).
What are the key properties of 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid?
5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-2-[2-(2-phenylethylamino)ethyl]-3,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67900290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).