3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine

C20H21N5O4 — CID 86909004

IUPAC3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc2c(c(CN3CCC(c4nnc5ccccn45)CC3)c1)OCOC2
InChIInChI=1S/C20H21N5O4/c26-25(27)17-9-15(19-16(10-17)12-28-13-29-19)11-23-7-4-14(5-8-23)20-22-21-18-3-1-2-6-24(18)20/h1-3,6,9-10,14H,4-5,7-8,11-13H2
InChIKeyMPYLDIGWGSTSCA-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.88
Rot. Bonds4

About 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine

3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 86909004) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID86909004
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESO=[N+]([O-])c1cc2c(c(CN3CCC(c4nnc5ccccn45)CC3)c1)OCOC2
InChIInChI=1S/C20H21N5O4/c26-25(27)17-9-15(19-16(10-17)12-28-13-29-19)11-23-7-4-14(5-8-23)20-22-21-18-3-1-2-6-24(18)20/h1-3,6,9-10,14H,4-5,7-8,11-13H2
InChIKeyMPYLDIGWGSTSCA-UHFFFAOYSA-N
XLogP2.88
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 86909004) is 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is O=[N+]([O-])c1cc2c(c(CN3CCC(c4nnc5ccccn45)CC3)c1)OCOC2.
What is the InChIKey of 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is MPYLDIGWGSTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-25(27)17-9-15(19-16(10-17)12-28-13-29-19)11-23-7-4-14(5-8-23)20-22-21-18-3-1-2-6-24(18)20/h1-3,6,9-10,14H,4-5,7-8,11-13H2.
What are the key properties of 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine?
3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 395.42 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 86909004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).