5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C26H34N2O6 — CID 57063319

IUPAC5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OC)C1c1ccccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O6/c1-8-33-25(31)21-16(2)28-19(15-27-6)23(24(30)32-7)22(21)18-12-10-9-11-17(18)13-14-20(29)34-26(3,4)5/h9-15,19,21-23H,8H2,1-7H3/b14-13?,27-15+
InChIKeyGXQPTYATNGHZGN-UNWYLXGRSA-N
MW470.57 g/mol
LogP3.64
Rot. Bonds7

About 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57063319) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57063319
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OC)C1c1ccccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O6/c1-8-33-25(31)21-16(2)28-19(15-27-6)23(24(30)32-7)22(21)18-12-10-9-11-17(18)13-14-20(29)34-26(3,4)5/h9-15,19,21-23H,8H2,1-7H3/b14-13?,27-15+
InChIKeyGXQPTYATNGHZGN-UNWYLXGRSA-N
XLogP3.64
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylic acid diethyl ester
CID 53681538
Diethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54227963
Dimethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54355313
Dibutyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
CID 54521563
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 124202151
Diethyl 2,6-dimethyl-4-[2-(2-methyl-3-octoxy-3-oxoprop-1-enyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53653562
Diethyl 6-[2-(dimethylamino)ethyl]-2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53717926
Diethyl 2,6-dimethyl-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53741770
Diethyl 2,6-diethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53775206
Diethyl 2,6-dimethyl-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53794310
5-O-tert-butyl 3-O-ethyl 4-[2-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53858074
Diethyl 2,6-dimethyl-4-[2-(3-octoxy-3-oxoprop-1-enyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 53953165

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57063319) is 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OC)C1c1ccccc1C=CC(=O)OC(C)(C)C.
What is the InChIKey of 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is GXQPTYATNGHZGN-UNWYLXGRSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-8-33-25(31)21-16(2)28-19(15-27-6)23(24(30)32-7)22(21)18-12-10-9-11-17(18)13-14-20(29)34-26(3,4)5/h9-15,19,21-23H,8H2,1-7H3/b14-13?,27-15+.
What are the key properties of 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 470.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 6-methyl-2-(methyliminomethyl)-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57063319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).