diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H34N2O6 — CID 67904909

IUPACdiethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(C)=Cc1ccccc1C1C(C(=O)OCC)=C(C)NC(CNC)=C1C(=O)OCC
InChIInChI=1S/C26H34N2O6/c1-7-32-24(29)16(4)14-18-12-10-11-13-19(18)22-21(25(30)33-8-2)17(5)28-20(15-27-6)23(22)26(31)34-9-3/h10-14,22,27-28H,7-9,15H2,1-6H3
InChIKeyTUZBDMNZFOAJJH-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.21
Rot. Bonds10

About diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67904909) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67904909
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Namediethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(C)=Cc1ccccc1C1C(C(=O)OCC)=C(C)NC(CNC)=C1C(=O)OCC
InChIInChI=1S/C26H34N2O6/c1-7-32-24(29)16(4)14-18-12-10-11-13-19(18)22-21(25(30)33-8-2)17(5)28-20(15-27-6)23(22)26(31)34-9-3/h10-14,22,27-28H,7-9,15H2,1-6H3
InChIKeyTUZBDMNZFOAJJH-UHFFFAOYSA-N
XLogP3.21
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 14208988
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955
diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 139644773
diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67905028
diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide
CID 67904820
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrate;dihydrochloride
CID 174856611
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
diethyl 2-(2-hydroxyiminoethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 86738468
diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
CID 89379650
diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 67904905
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67904909) is diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C(C)=Cc1ccccc1C1C(C(=O)OCC)=C(C)NC(CNC)=C1C(=O)OCC.
What is the InChIKey of diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TUZBDMNZFOAJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-7-32-24(29)16(4)14-18-12-10-11-13-19(18)22-21(25(30)33-8-2)17(5)28-20(15-27-6)23(22)26(31)34-9-3/h10-14,22,27-28H,7-9,15H2,1-6H3.
What are the key properties of diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 470.57 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67904909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).