3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine

C26H28N4O2 — CID 59590060

IUPAC3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C26H28N4O2/c1-29(2)14-4-5-19-8-10-20(11-9-19)17-25-27-26-7-3-6-22(30(26)28-25)21-12-13-23-24(18-21)32-16-15-31-23/h3,6-13,18H,4-5,14-17H2,1-2H3
InChIKeyQIYGQNXTGKZPPJ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.25
Rot. Bonds7

About 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine

3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine (PubChem CID 59590060) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine
PubChem CID59590060
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C26H28N4O2/c1-29(2)14-4-5-19-8-10-20(11-9-19)17-25-27-26-7-3-6-22(30(26)28-25)21-12-13-23-24(18-21)32-16-15-31-23/h3,6-13,18H,4-5,14-17H2,1-2H3
InChIKeyQIYGQNXTGKZPPJ-UHFFFAOYSA-N
XLogP4.25
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine (CID 59590060) is 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.
What is the InChIKey of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is QIYGQNXTGKZPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-29(2)14-4-5-19-8-10-20(11-9-19)17-25-27-26-7-3-6-22(30(26)28-25)21-12-13-23-24(18-21)32-16-15-31-23/h3,6-13,18H,4-5,14-17H2,1-2H3.
What are the key properties of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine?
3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 428.54 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 59590060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).