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

C27H29N5O2 — CID 59589955

IUPAC3-[[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
SMILESc1cc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc(NCCN2CCCC2)c1
InChIInChI=1S/C27H29N5O2/c1-2-13-31(12-1)14-11-28-22-6-3-5-20(17-22)18-26-29-27-8-4-7-23(32(27)30-26)21-9-10-24-25(19-21)34-16-15-33-24/h3-10,17,19,28H,1-2,11-16,18H2
InChIKeyKWZVSNABNQETIH-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.27
Rot. Bonds7

About 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

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 (PubChem CID 59589955) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID59589955
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[[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
SMILESc1cc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc(NCCN2CCCC2)c1
InChIInChI=1S/C27H29N5O2/c1-2-13-31(12-1)14-11-28-22-6-3-5-20(17-22)18-26-29-27-8-4-7-23(32(27)30-26)21-9-10-24-25(19-21)34-16-15-33-24/h3-10,17,19,28H,1-2,11-16,18H2
InChIKeyKWZVSNABNQETIH-UHFFFAOYSA-N
XLogP4.27
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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]phenyl]sulfanylethanamine
CID 59590084
(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
(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
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
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589968
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
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 90392618
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
1-N-[2-(diethylamino)ethyl]-4-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzene-1,4-diamine
CID 70832470
3-[2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenol
CID 160702575

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc(NCCN2CCCC2)c1.
What is the InChIKey of 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?
The InChIKey is KWZVSNABNQETIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-13-31(12-1)14-11-28-22-6-3-5-20(17-22)18-26-29-27-8-4-7-23(32(27)30-26)21-9-10-24-25(19-21)34-16-15-33-24/h3-10,17,19,28H,1-2,11-16,18H2.
What are the key properties of 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?
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 has a molecular weight of 455.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59589955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).