2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

C25H26N6O2 — CID 118682262

IUPAC2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C25H26N6O2/c1-16-4-2-3-5-24(16)33-15-25(32)31-20-7-9-23(31)19(11-20)14-30-22-8-6-17(10-18(22)12-27-30)21-13-26-29-28-21/h2-6,8,10,12-13,19-20,23H,7,9,11,14-15H2,1H3,(H,26,28,29)
InChIKeyVLIWKWUTQDOZNZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.59
Rot. Bonds6

About 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone

2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (PubChem CID 118682262) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
PubChem CID118682262
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
SMILESCc1ccccc1OCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2
InChIInChI=1S/C25H26N6O2/c1-16-4-2-3-5-24(16)33-15-25(32)31-20-7-9-23(31)19(11-20)14-30-22-8-6-17(10-18(22)12-27-30)21-13-26-29-28-21/h2-6,8,10,12-13,19-20,23H,7,9,11,14-15H2,1H3,(H,26,28,29)
InChIKeyVLIWKWUTQDOZNZ-UHFFFAOYSA-N
XLogP3.59
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The IUPAC name of 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone (CID 118682262) is 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone.
What is the SMILES notation for 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The canonical SMILES for 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is Cc1ccccc1OCC(=O)N1C2CCC1C(Cn1ncc3cc(-c4cn[nH]n4)ccc31)C2.
What is the InChIKey of 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
The InChIKey is VLIWKWUTQDOZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-4-2-3-5-24(16)33-15-25(32)31-20-7-9-23(31)19(11-20)14-30-22-8-6-17(10-18(22)12-27-30)21-13-26-29-28-21/h2-6,8,10,12-13,19-20,23H,7,9,11,14-15H2,1H3,(H,26,28,29).
What are the key properties of 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone?
2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone has a molecular weight of 442.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)-1-[2-[[5-(2H-triazol-4-yl)indazol-1-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]ethanone is sourced from PubChem (CID 118682262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).