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

C29H33N5O2 — CID 59589787

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)aniline
SMILESc1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(NCCCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C29H33N5O2/c1-2-15-33(16-3-1)17-5-14-30-24-11-8-22(9-12-24)20-28-31-29-7-4-6-25(34(29)32-28)23-10-13-26-27(21-23)36-19-18-35-26/h4,6-13,21,30H,1-3,5,14-20H2
InChIKeyXZWVLJHGFSDPHZ-UHFFFAOYSA-N
MW483.62 g/mol
LogP5.05
Rot. Bonds8

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(3-piperidin-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-(3-piperidin-1-ylpropyl)aniline (PubChem CID 59589787) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 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-(3-piperidin-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-(3-piperidin-1-ylpropyl)aniline
PubChem CID59589787
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(3-piperidin-1-ylpropyl)aniline
SMILESc1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(NCCCN4CCCCC4)cc3)nc2c1
InChIInChI=1S/C29H33N5O2/c1-2-15-33(16-3-1)17-5-14-30-24-11-8-22(9-12-24)20-28-31-29-7-4-6-25(34(29)32-28)23-10-13-26-27(21-23)36-19-18-35-26/h4,6-13,21,30H,1-3,5,14-20H2
InChIKeyXZWVLJHGFSDPHZ-UHFFFAOYSA-N
XLogP5.05
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 6539414
3-[(8,9-Dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)amino]propyl-diethyl-amine
CID 6622924
3-(3,4-dimethoxyphenyl)-N5-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145996543
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
3-(3,4-dimethoxyphenyl)-5-N-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 145946131
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

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-(3-piperidin-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-(3-piperidin-1-ylpropyl)aniline (CID 59589787) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-N-(3-piperidin-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-(3-piperidin-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-(3-piperidin-1-ylpropyl)aniline is c1cc(-c2ccc3c(c2)OCCO3)n2nc(Cc3ccc(NCCCN4CCCCC4)cc3)nc2c1.
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-(3-piperidin-1-ylpropyl)aniline?
The InChIKey is XZWVLJHGFSDPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-2-15-33(16-3-1)17-5-14-30-24-11-8-22(9-12-24)20-28-31-29-7-4-6-25(34(29)32-28)23-10-13-26-27(21-23)36-19-18-35-26/h4,6-13,21,30H,1-3,5,14-20H2.
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-(3-piperidin-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-(3-piperidin-1-ylpropyl)aniline has a molecular weight of 483.62 g/mol, XLogP of 5.05, 8 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-(3-piperidin-1-ylpropyl)aniline is sourced from PubChem (CID 59589787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).