3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

C23H28N2O5 — CID 19016588

IUPAC3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C23H28N2O5/c1-14(2)30-23(27)20-16(4)25(5)15(3)19(22(26)29-12-11-28-6)21(20)18-9-7-17(13-24)8-10-18/h7-10,14,21H,11-12H2,1-6H3
InChIKeyJWDVTJAVBZXALQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.28
Rot. Bonds7

About 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 19016588) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID19016588
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C23H28N2O5/c1-14(2)30-23(27)20-16(4)25(5)15(3)19(22(26)29-12-11-28-6)21(20)18-9-7-17(13-24)8-10-18/h7-10,14,21H,11-12H2,1-6H3
InChIKeyJWDVTJAVBZXALQ-UHFFFAOYSA-N
XLogP3.28
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (CID 19016588) is 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC(C)C)C1c1ccc(C#N)cc1.
What is the InChIKey of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is JWDVTJAVBZXALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14(2)30-23(27)20-16(4)25(5)15(3)19(22(26)29-12-11-28-6)21(20)18-9-7-17(13-24)8-10-18/h7-10,14,21H,11-12H2,1-6H3.
What are the key properties of 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(4-cyanophenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 19016588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).