4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline

C28H31N5O2 — CID 59589939

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline
SMILESCC(CNc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1
InChIInChI=1S/C28H31N5O2/c1-20(32-13-2-3-14-32)19-29-23-10-7-21(8-11-23)17-27-30-28-6-4-5-24(33(28)31-27)22-9-12-25-26(18-22)35-16-15-34-25/h4-12,18,20,29H,2-3,13-17,19H2,1H3
InChIKeyFLSOXZMGTHAILM-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.65
Rot. Bonds7

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline

4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline (PubChem CID 59589939) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline
PubChem CID59589939
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline
SMILESCC(CNc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1
InChIInChI=1S/C28H31N5O2/c1-20(32-13-2-3-14-32)19-29-23-10-7-21(8-11-23)17-27-30-28-6-4-5-24(33(28)31-27)22-9-12-25-26(18-22)35-16-15-34-25/h4-12,18,20,29H,2-3,13-17,19H2,1H3
InChIKeyFLSOXZMGTHAILM-UHFFFAOYSA-N
XLogP4.65
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline with MolForge

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Related Compounds

Triazolopyridazine, 18
CID 42647289
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
Triazolopyridazine, 17
CID 44143459
5-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186487
N-cyclopentyl-3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4973866
2-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]ethyl-diethyl-amine
CID 9550178
8,9-dimethoxy-N-(3-methoxypropyl)-2-phenyl[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010874
4-(3-(3,4-Dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 4906449
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 16010752
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3797260
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline (CID 59589939) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline is CC(CNc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1)N1CCCC1.
What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is FLSOXZMGTHAILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-20(32-13-2-3-14-32)19-29-23-10-7-21(8-11-23)17-27-30-28-6-4-5-24(33(28)31-27)22-9-12-25-26(18-22)35-16-15-34-25/h4-12,18,20,29H,2-3,13-17,19H2,1H3.
What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline?
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 469.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(2-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 59589939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).