4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine

C17H19N7O4 — CID 2855251

IUPAC4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C17H19N7O4/c18-16-17(21-28-20-16)27-11-10-22-6-8-23(9-7-22)14-4-3-13(24(25)26)12-2-1-5-19-15(12)14/h1-5H,6-11H2,(H2,18,20)
InChIKeyWHIBHRQRVVBKHZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.31
Rot. Bonds6

About 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine

4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine (PubChem CID 2855251) has the molecular formula C17H19N7O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
PubChem CID2855251
Molecular FormulaC17H19N7O4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C17H19N7O4/c18-16-17(21-28-20-16)27-11-10-22-6-8-23(9-7-22)14-4-3-13(24(25)26)12-2-1-5-19-15(12)14/h1-5H,6-11H2,(H2,18,20)
InChIKeyWHIBHRQRVVBKHZ-UHFFFAOYSA-N
XLogP1.31
TPSA136.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine (CID 2855251) is 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine is Nc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
The InChIKey is WHIBHRQRVVBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4/c18-16-17(21-28-20-16)27-11-10-22-6-8-23(9-7-22)14-4-3-13(24(25)26)12-2-1-5-19-15(12)14/h1-5H,6-11H2,(H2,18,20).
What are the key properties of 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine?
4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine has a molecular weight of 385.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethoxy]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 2855251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).