3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

C20H22N2O5 — CID 57048047

IUPAC3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)OC(C)C)C1c1ccccc1C#N
InChIInChI=1S/C20H22N2O5/c1-11(2)27-20(25)16-12(3)22-15(10-23)18(19(24)26-4)17(16)14-8-6-5-7-13(14)9-21/h5-8,10-11,15-18H,1-4H3
InChIKeyPMORKHWKHOZISR-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.04
Rot. Bonds5

About 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (PubChem CID 57048047) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
PubChem CID57048047
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)OC(C)C)C1c1ccccc1C#N
InChIInChI=1S/C20H22N2O5/c1-11(2)27-20(25)16-12(3)22-15(10-23)18(19(24)26-4)17(16)14-8-6-5-7-13(14)9-21/h5-8,10-11,15-18H,1-4H3
InChIKeyPMORKHWKHOZISR-UHFFFAOYSA-N
XLogP2.04
TPSA105.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate (CID 57048047) is 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is COC(=O)C1C(C=O)N=C(C)C(C(=O)OC(C)C)C1c1ccccc1C#N.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
The InChIKey is PMORKHWKHOZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-11(2)27-20(25)16-12(3)22-15(10-23)18(19(24)26-4)17(16)14-8-6-5-7-13(14)9-21/h5-8,10-11,15-18H,1-4H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propan-2-yl 4-(2-cyanophenyl)-2-formyl-6-methyl-2,3,4,5-tetrahydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57048047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).