diethyl 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

C27H36N2O6 — CID 56981741

IUPACdiethyl 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)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-8-33-25(31)22-17(3)29-20(16-28-7)24(26(32)34-9-2)23(22)19-13-11-10-12-18(19)14-15-21(30)35-27(4,5)6/h10-16,20,22-24H,8-9H2,1-7H3/b15-14?,28-16+
InChIKeyGEVVMSUYAHOTET-VLKHXHAYSA-N
MW484.59 g/mol
LogP4.03
Rot. Bonds8

About diethyl 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

diethyl 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 56981741) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is diethyl 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 Namediethyl 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 CID56981741
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Namediethyl 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)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O6/c1-8-33-25(31)22-17(3)29-20(16-28-7)24(26(32)34-9-2)23(22)19-13-11-10-12-18(19)14-15-21(30)35-27(4,5)6/h10-16,20,22-24H,8-9H2,1-7H3/b15-14?,28-16+
InChIKeyGEVVMSUYAHOTET-VLKHXHAYSA-N
XLogP4.03
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.03
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-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 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 56981741) is diethyl 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 diethyl 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 diethyl 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)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C.
What is the InChIKey of diethyl 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 GEVVMSUYAHOTET-VLKHXHAYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-8-33-25(31)22-17(3)29-20(16-28-7)24(26(32)34-9-2)23(22)19-13-11-10-12-18(19)14-15-21(30)35-27(4,5)6/h10-16,20,22-24H,8-9H2,1-7H3/b15-14?,28-16+.
What are the key properties of diethyl 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?
diethyl 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 484.59 g/mol, XLogP of 4.03, 8 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-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56981741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).