methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate

C22H20N4O4 — CID 75456934

IUPACmethyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(C(=O)c3oc4c(ccc5ccccc54)c3C)C2)nn1
InChIInChI=1S/C22H20N4O4/c1-13-16-8-7-14-5-3-4-6-17(14)20(16)30-19(13)21(27)25-10-9-15(11-25)26-12-18(23-24-26)22(28)29-2/h3-8,12,15H,9-11H2,1-2H3
InChIKeyMRFQFRXWAOAGPB-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.36
Rot. Bonds3

About methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 75456934) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID75456934
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Namemethyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(C(=O)c3oc4c(ccc5ccccc54)c3C)C2)nn1
InChIInChI=1S/C22H20N4O4/c1-13-16-8-7-14-5-3-4-6-17(14)20(16)30-19(13)21(27)25-10-9-15(11-25)26-12-18(23-24-26)22(28)29-2/h3-8,12,15H,9-11H2,1-2H3
InChIKeyMRFQFRXWAOAGPB-UHFFFAOYSA-N
XLogP3.36
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate (CID 75456934) is methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN(C(=O)c3oc4c(ccc5ccccc54)c3C)C2)nn1.
What is the InChIKey of methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is MRFQFRXWAOAGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-13-16-8-7-14-5-3-4-6-17(14)20(16)30-19(13)21(27)25-10-9-15(11-25)26-12-18(23-24-26)22(28)29-2/h3-8,12,15H,9-11H2,1-2H3.
What are the key properties of methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-methylbenzo[g][1]benzofuran-2-carbonyl)pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 75456934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).