diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C28H38N2O6 — CID 54425273

IUPACdiethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)=C(CN(C)C)N=C(C)C1C(=O)OCC)CC
InChIInChI=1S/C28H38N2O6/c1-8-19(26(31)34-9-2)16-20-14-12-13-15-21(20)24-23(27(32)35-10-3)18(5)29-22(17-30(6)7)25(24)28(33)36-11-4/h12-16,23-24H,8-11,17H2,1-7H3
InChIKeyWDQLJHJDYKDTQE-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.16
Rot. Bonds11

About diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54425273) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54425273
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Namediethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)=C(CN(C)C)N=C(C)C1C(=O)OCC)CC
InChIInChI=1S/C28H38N2O6/c1-8-19(26(31)34-9-2)16-20-14-12-13-15-21(20)24-23(27(32)35-10-3)18(5)29-22(17-30(6)7)25(24)28(33)36-11-4/h12-16,23-24H,8-11,17H2,1-7H3
InChIKeyWDQLJHJDYKDTQE-UHFFFAOYSA-N
XLogP4.16
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
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 4-[2-(2-bromo-3-ethoxy-3-oxoprop-1-enyl)phenyl]-6-[(dimethylamino)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54122194
diethyl 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67905028
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
diethyl 6-(carbamimidoylsulfanylmethyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57121536
3-O-ethyl 5-O-methyl 6-(methoxymethyl)-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937132
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
diethyl 2-methyl-4-(2-methylphenyl)-6-piperidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 70607637
diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 14208988
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
diethyl 6-[2-(diethylamino)ethyliminomethyl]-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57017192

Frequently Asked Questions

What is the IUPAC name of diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54425273) is diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)=C(CN(C)C)N=C(C)C1C(=O)OCC)CC.
What is the InChIKey of diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WDQLJHJDYKDTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-8-19(26(31)34-9-2)16-20-14-12-13-15-21(20)24-23(27(32)35-10-3)18(5)29-22(17-30(6)7)25(24)28(33)36-11-4/h12-16,23-24H,8-11,17H2,1-7H3.
What are the key properties of diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.62 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-[(dimethylamino)methyl]-4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54425273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).