N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine

C26H24N8O3 — CID 44632861

IUPACN'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(N(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c2nonc12
InChIInChI=1S/C26H24N8O3/c35-34(36)24-11-10-23(25-26(24)31-37-30-25)33(19-22-9-3-6-14-29-22)16-15-32(17-20-7-1-4-12-27-20)18-21-8-2-5-13-28-21/h1-14H,15-19H2
InChIKeyWBROPDACWHVGSC-UHFFFAOYSA-N
MW496.53 g/mol
LogP4.03
Rot. Bonds11

About N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine

N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 44632861) has the molecular formula C26H24N8O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
PubChem CID44632861
Molecular FormulaC26H24N8O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC NameN'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(N(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c2nonc12
InChIInChI=1S/C26H24N8O3/c35-34(36)24-11-10-23(25-26(24)31-37-30-25)33(19-22-9-3-6-14-29-22)16-15-32(17-20-7-1-4-12-27-20)18-21-8-2-5-13-28-21/h1-14H,15-19H2
InChIKeyWBROPDACWHVGSC-UHFFFAOYSA-N
XLogP4.03
TPSA127.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine 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 N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 44632861) is N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(N(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)c2nonc12.
What is the InChIKey of N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is WBROPDACWHVGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O3/c35-34(36)24-11-10-23(25-26(24)31-37-30-25)33(19-22-9-3-6-14-29-22)16-15-32(17-20-7-1-4-12-27-20)18-21-8-2-5-13-28-21/h1-14H,15-19H2.
What are the key properties of N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine?
N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 496.53 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 44632861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).