benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate

C43H38N4O3 — CID 11549206

IUPACbenzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CN1C=CN(C(=O)OCc2ccccc2)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C43H38N4O3/c1-33-40(47(32-44-33)43(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38)30-45-27-28-46(42(49)50-31-35-19-9-3-10-20-35)39(41(45)48)29-34-17-7-2-8-18-34/h2-28,32,39H,29-31H2,1H3/t39-/m1/s1
InChIKeyIJMRTNPWPRDQGC-LDLOPFEMSA-N
MW658.80 g/mol
LogP8.10
Rot. Bonds10

About benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate

benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate (PubChem CID 11549206) has the molecular formula C43H38N4O3 and a molecular weight of 658.80 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
PubChem CID11549206
Molecular FormulaC43H38N4O3
Molecular Weight658.80 g/mol
Exact Mass658.29
IUPAC Namebenzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate
SMILESCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CN1C=CN(C(=O)OCc2ccccc2)[C@H](Cc2ccccc2)C1=O
InChIInChI=1S/C43H38N4O3/c1-33-40(47(32-44-33)43(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38)30-45-27-28-46(42(49)50-31-35-19-9-3-10-20-35)39(41(45)48)29-34-17-7-2-8-18-34/h2-28,32,39H,29-31H2,1H3/t39-/m1/s1
InChIKeyIJMRTNPWPRDQGC-LDLOPFEMSA-N
XLogP8.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate (CID 11549206) is benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate is Cc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1CN1C=CN(C(=O)OCc2ccccc2)[C@H](Cc2ccccc2)C1=O.
What is the InChIKey of benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
The InChIKey is IJMRTNPWPRDQGC-LDLOPFEMSA-N. The full InChI is InChI=1S/C43H38N4O3/c1-33-40(47(32-44-33)43(36-21-11-4-12-22-36,37-23-13-5-14-24-37)38-25-15-6-16-26-38)30-45-27-28-46(42(49)50-31-35-19-9-3-10-20-35)39(41(45)48)29-34-17-7-2-8-18-34/h2-28,32,39H,29-31H2,1H3/t39-/m1/s1.
What are the key properties of benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate?
benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate has a molecular weight of 658.80 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzyl-4-[(5-methyl-3-tritylimidazol-4-yl)methyl]-3-oxo-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 11549206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).