dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C18H20N2O4 — CID 56626352

IUPACdimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1cccc(C#N)c1
InChIInChI=1S/C18H20N2O4/c1-10-14(17(21)23-3)16(13-7-5-6-12(8-13)9-19)15(11(2)20-10)18(22)24-4/h5-8,10,14-16H,1-4H3
InChIKeyMAGHCYYKJVMJFM-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.08
Rot. Bonds3

About dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 56626352) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID56626352
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namedimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1cccc(C#N)c1
InChIInChI=1S/C18H20N2O4/c1-10-14(17(21)23-3)16(13-7-5-6-12(8-13)9-19)15(11(2)20-10)18(22)24-4/h5-8,10,14-16H,1-4H3
InChIKeyMAGHCYYKJVMJFM-UHFFFAOYSA-N
XLogP2.08
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 56626352) is dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is COC(=O)C1C(C)=NC(C)C(C(=O)OC)C1c1cccc(C#N)c1.
What is the InChIKey of dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is MAGHCYYKJVMJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-10-14(17(21)23-3)16(13-7-5-6-12(8-13)9-19)15(11(2)20-10)18(22)24-4/h5-8,10,14-16H,1-4H3.
What are the key properties of dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 328.37 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-cyanophenyl)-2,6-dimethyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 56626352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).