benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate

C27H26N2O3 — CID 68810312

IUPACbenzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate
SMILESCC(c1ccccc1)N1C=CN(C(=O)OCc2ccccc2)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C27H26N2O3/c1-21(24-15-9-4-10-16-24)28-17-18-29(27(31)32-20-23-13-7-3-8-14-23)25(26(28)30)19-22-11-5-2-6-12-22/h2-18,21,25H,19-20H2,1H3/t21?,25-/m1/s1
InChIKeyZWWDXSIHTXBPRH-UIDYPRJRSA-N
MW426.52 g/mol
LogP5.31
Rot. Bonds6

About benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate

benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate (PubChem CID 68810312) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate
PubChem CID68810312
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namebenzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate
SMILESCC(c1ccccc1)N1C=CN(C(=O)OCc2ccccc2)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C27H26N2O3/c1-21(24-15-9-4-10-16-24)28-17-18-29(27(31)32-20-23-13-7-3-8-14-23)25(26(28)30)19-22-11-5-2-6-12-22/h2-18,21,25H,19-20H2,1H3/t21?,25-/m1/s1
InChIKeyZWWDXSIHTXBPRH-UIDYPRJRSA-N
XLogP5.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate (CID 68810312) is benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate is CC(c1ccccc1)N1C=CN(C(=O)OCc2ccccc2)[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate?
The InChIKey is ZWWDXSIHTXBPRH-UIDYPRJRSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-21(24-15-9-4-10-16-24)28-17-18-29(27(31)32-20-23-13-7-3-8-14-23)25(26(28)30)19-22-11-5-2-6-12-22/h2-18,21,25H,19-20H2,1H3/t21?,25-/m1/s1.
What are the key properties of benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate?
benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-3-oxo-4-(1-phenylethyl)-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 68810312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).