4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate

C20H25N3O4 — CID 90930126

IUPAC4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC2=C(CN1)N(C(=O)OCc1ccccc1)CC=N2
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-18(24)16-11-15-17(12-22-16)23(10-9-21-15)19(25)26-13-14-7-5-4-6-8-14/h4-9,16,22H,10-13H2,1-3H3
InChIKeyWBSGHRAPSRCDPS-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.62
Rot. Bonds3

About 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate

4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate (PubChem CID 90930126) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate
PubChem CID90930126
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC2=C(CN1)N(C(=O)OCc1ccccc1)CC=N2
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-18(24)16-11-15-17(12-22-16)23(10-9-21-15)19(25)26-13-14-7-5-4-6-8-14/h4-9,16,22H,10-13H2,1-3H3
InChIKeyWBSGHRAPSRCDPS-UHFFFAOYSA-N
XLogP2.62
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate?
The IUPAC name of 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate (CID 90930126) is 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate?
The canonical SMILES for 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate is CC(C)(C)OC(=O)C1CC2=C(CN1)N(C(=O)OCc1ccccc1)CC=N2.
What is the InChIKey of 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate?
The InChIKey is WBSGHRAPSRCDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-18(24)16-11-15-17(12-22-16)23(10-9-21-15)19(25)26-13-14-7-5-4-6-8-14/h4-9,16,22H,10-13H2,1-3H3.
What are the key properties of 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate?
4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 7-O-tert-butyl 5,6,7,8-tetrahydro-3H-pyrido[3,4-b]pyrazine-4,7-dicarboxylate is sourced from PubChem (CID 90930126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).