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

C29H38N2O6 — CID 57045100

IUPACdiethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC1CCCCC1
InChIInChI=1S/C29H38N2O6/c1-5-35-28(33)25-19(3)31-23(18-30-4)27(29(34)36-6-2)26(25)22-15-11-10-12-20(22)16-17-24(32)37-21-13-8-7-9-14-21/h10-12,15-18,21,23,25-27H,5-9,13-14H2,1-4H3/b17-16?,30-18+
InChIKeyDTYKDVHDSXEIFW-FZBKVLIQSA-N
MW510.63 g/mol
LogP4.56
Rot. Bonds9

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

diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57045100) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57045100
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Namediethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC1CCCCC1
InChIInChI=1S/C29H38N2O6/c1-5-35-28(33)25-19(3)31-23(18-30-4)27(29(34)36-6-2)26(25)22-15-11-10-12-20(22)16-17-24(32)37-21-13-8-7-9-14-21/h10-12,15-18,21,23,25-27H,5-9,13-14H2,1-4H3/b17-16?,30-18+
InChIKeyDTYKDVHDSXEIFW-FZBKVLIQSA-N
XLogP4.56
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.56
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 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57045100) is diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(/C=N/C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC1CCCCC1.
What is the InChIKey of diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is DTYKDVHDSXEIFW-FZBKVLIQSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-35-28(33)25-19(3)31-23(18-30-4)27(29(34)36-6-2)26(25)22-15-11-10-12-20(22)16-17-24(32)37-21-13-8-7-9-14-21/h10-12,15-18,21,23,25-27H,5-9,13-14H2,1-4H3/b17-16?,30-18+.
What are the key properties of diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 510.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-(3-cyclohexyloxy-3-oxoprop-1-enyl)phenyl]-6-methyl-2-(methyliminomethyl)-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57045100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).