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

C26H28N4O3 — CID 59589947

IUPAC(2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESC[C@H](CN(C)C)Oc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C26H28N4O3/c1-18(17-29(2)3)33-21-10-7-19(8-11-21)15-25-27-26-6-4-5-22(30(26)28-25)20-9-12-23-24(16-20)32-14-13-31-23/h4-12,16,18H,13-15,17H2,1-3H3/t18-/m1/s1
InChIKeyYIUMWMHHJGMRGI-GOSISDBHSA-N
MW444.54 g/mol
LogP4.09
Rot. Bonds7

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

(2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 59589947) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID59589947
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name(2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESC[C@H](CN(C)C)Oc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C26H28N4O3/c1-18(17-29(2)3)33-21-10-7-19(8-11-21)15-25-27-26-6-4-5-22(30(26)28-25)20-9-12-23-24(16-20)32-14-13-31-23/h4-12,16,18H,13-15,17H2,1-3H3/t18-/m1/s1
InChIKeyYIUMWMHHJGMRGI-GOSISDBHSA-N
XLogP4.09
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylethanamine
CID 59589792
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
(2R)-3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-2-methylpropan-1-amine
CID 160972185
3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine
CID 161334046
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylethanamine
CID 59590084
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]propanamide
CID 70832468
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)aniline
CID 59589955
5-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 157430766
N-[2-(dimethylamino)ethyl]-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]acetamide
CID 59589600
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589968
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 68706149
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597961

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 59589947) is (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine is C[C@H](CN(C)C)Oc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.
What is the InChIKey of (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is YIUMWMHHJGMRGI-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18(17-29(2)3)33-21-10-7-19(8-11-21)15-25-27-26-6-4-5-22(30(26)28-25)20-9-12-23-24(16-20)32-14-13-31-23/h4-12,16,18H,13-15,17H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine?
(2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 444.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 59589947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).