methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate

C21H23N7O3 — CID 170242347

IUPACmethyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC2CC3CC2N(C(=O)C2C=CC=CC2n2nccn2)C3)cn1
InChIInChI=1S/C21H23N7O3/c1-31-21(30)16-10-23-19(11-22-16)26-15-8-13-9-18(15)27(12-13)20(29)14-4-2-3-5-17(14)28-24-6-7-25-28/h2-7,10-11,13-15,17-18H,8-9,12H2,1H3,(H,23,26)
InChIKeyCVZSTVVFZKOQQC-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.24
Rot. Bonds5

About methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate

methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate (PubChem CID 170242347) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate
PubChem CID170242347
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Namemethyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(NC2CC3CC2N(C(=O)C2C=CC=CC2n2nccn2)C3)cn1
InChIInChI=1S/C21H23N7O3/c1-31-21(30)16-10-23-19(11-22-16)26-15-8-13-9-18(15)27(12-13)20(29)14-4-2-3-5-17(14)28-24-6-7-25-28/h2-7,10-11,13-15,17-18H,8-9,12H2,1H3,(H,23,26)
InChIKeyCVZSTVVFZKOQQC-UHFFFAOYSA-N
XLogP1.24
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate (CID 170242347) is methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate is COC(=O)c1cnc(NC2CC3CC2N(C(=O)C2C=CC=CC2n2nccn2)C3)cn1.
What is the InChIKey of methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate?
The InChIKey is CVZSTVVFZKOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-31-21(30)16-10-23-19(11-22-16)26-15-8-13-9-18(15)27(12-13)20(29)14-4-2-3-5-17(14)28-24-6-7-25-28/h2-7,10-11,13-15,17-18H,8-9,12H2,1H3,(H,23,26).
What are the key properties of methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate?
methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 170242347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).