diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C28H38N2O6 — CID 57036387

IUPACdiethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)C(C)=NC(/C=N/C)C1C(=O)OCC)CC
InChIInChI=1S/C28H38N2O6/c1-7-15-36-26(31)19(8-2)16-20-13-11-12-14-21(20)24-23(27(32)34-9-3)18(5)30-22(17-29-6)25(24)28(33)35-10-4/h11-14,16-17,22-25H,7-10,15H2,1-6H3/b19-16?,29-17+
InChIKeyLKDJCRRPPPXBGH-WPBTXBMNSA-N
MW498.62 g/mol
LogP4.42
Rot. Bonds11

About diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57036387) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57036387
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Namediethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)C(C)=NC(/C=N/C)C1C(=O)OCC)CC
InChIInChI=1S/C28H38N2O6/c1-7-15-36-26(31)19(8-2)16-20-13-11-12-14-21(20)24-23(27(32)34-9-3)18(5)30-22(17-29-6)25(24)28(33)35-10-4/h11-14,16-17,22-25H,7-10,15H2,1-6H3/b19-16?,29-17+
InChIKeyLKDJCRRPPPXBGH-WPBTXBMNSA-N
XLogP4.42
TPSA103.62 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 ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57036387) is diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCCOC(=O)C(=Cc1ccccc1C1C(C(=O)OCC)C(C)=NC(/C=N/C)C1C(=O)OCC)CC.
What is the InChIKey of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is LKDJCRRPPPXBGH-WPBTXBMNSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-7-15-36-26(31)19(8-2)16-20-13-11-12-14-21(20)24-23(27(32)34-9-3)18(5)30-22(17-29-6)25(24)28(33)35-10-4/h11-14,16-17,22-25H,7-10,15H2,1-6H3/b19-16?,29-17+.
What are the key properties of diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 498.62 g/mol, XLogP of 4.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-2-(methyliminomethyl)-4-[2-(2-propoxycarbonylbut-1-enyl)phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57036387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).