1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate

C19H23N3O4 — CID 102300194

IUPAC1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C(C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-12-15(10-20)21(13-16(22)17(23)25-4)11-14-8-6-5-7-9-14/h5-9,13,15H,11-12H2,1-4H3
InChIKeyLEGRNPWKOCXBDY-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.65
Rot. Bonds3

About 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate (PubChem CID 102300194) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate
PubChem CID102300194
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C(C#N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-12-15(10-20)21(13-16(22)17(23)25-4)11-14-8-6-5-7-9-14/h5-9,13,15H,11-12H2,1-4H3
InChIKeyLEGRNPWKOCXBDY-UHFFFAOYSA-N
XLogP2.65
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate (CID 102300194) is 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C(C#N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate?
The InChIKey is LEGRNPWKOCXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)26-18(24)22-12-15(10-20)21(13-16(22)17(23)25-4)11-14-8-6-5-7-9-14/h5-9,13,15H,11-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 4-benzyl-3-cyano-2,3-dihydropyrazine-1,6-dicarboxylate is sourced from PubChem (CID 102300194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).