(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

C25H26N4O2 — CID 160972185

IUPAC(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
SMILESC[C@@H](CN)Cc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C25H26N4O2/c1-17(16-26)13-18-5-7-19(8-6-18)14-24-27-25-4-2-3-21(29(25)28-24)20-9-10-22-23(15-20)31-12-11-30-22/h2-10,15,17H,11-14,16,26H2,1H3/t17-/m1/s1
InChIKeyBCUHFVAINVKPTQ-QGZVFWFLSA-N
MW414.51 g/mol
LogP3.90
Rot. Bonds6

About (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

(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 (PubChem CID 160972185) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160972185
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(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
SMILESC[C@@H](CN)Cc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1
InChIInChI=1S/C25H26N4O2/c1-17(16-26)13-18-5-7-19(8-6-18)14-24-27-25-4-2-3-21(29(25)28-24)20-9-10-22-23(15-20)31-12-11-30-22/h2-10,15,17H,11-14,16,26H2,1H3/t17-/m1/s1
InChIKeyBCUHFVAINVKPTQ-QGZVFWFLSA-N
XLogP3.90
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 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]phenyl]sulfanylethanamine
CID 59590084
(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
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
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
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-[[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
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589968
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597961
1-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]anilino]-2-pyrrolidin-1-ylpropan-1-ol
CID 126668187
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](CN)Cc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.
What is the InChIKey of (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?
The InChIKey is BCUHFVAINVKPTQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17(16-26)13-18-5-7-19(8-6-18)14-24-27-25-4-2-3-21(29(25)28-24)20-9-10-22-23(15-20)31-12-11-30-22/h2-10,15,17H,11-14,16,26H2,1H3/t17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160972185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).