6-nitro-2-(4-octylpiperazin-1-yl)quinoline

C21H30N4O2 — CID 71762795

IUPAC6-nitro-2-(4-octylpiperazin-1-yl)quinoline
SMILESCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-12-23-13-15-24(16-14-23)21-11-8-18-17-19(25(26)27)9-10-20(18)22-21/h8-11,17H,2-7,12-16H2,1H3
InChIKeyXDJGGKOIRQGFEM-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.63
Rot. Bonds9

About 6-nitro-2-(4-octylpiperazin-1-yl)quinoline

6-nitro-2-(4-octylpiperazin-1-yl)quinoline (PubChem CID 71762795) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 6-nitro-2-(4-octylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name6-nitro-2-(4-octylpiperazin-1-yl)quinoline
PubChem CID71762795
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name6-nitro-2-(4-octylpiperazin-1-yl)quinoline
SMILESCCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-12-23-13-15-24(16-14-23)21-11-8-18-17-19(25(26)27)9-10-20(18)22-21/h8-11,17H,2-7,12-16H2,1H3
InChIKeyXDJGGKOIRQGFEM-UHFFFAOYSA-N
XLogP4.63
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-nitro-2-(4-octylpiperazin-1-yl)quinoline 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 6-nitro-2-(4-octylpiperazin-1-yl)quinoline?
The IUPAC name of 6-nitro-2-(4-octylpiperazin-1-yl)quinoline (CID 71762795) is 6-nitro-2-(4-octylpiperazin-1-yl)quinoline.
What is the SMILES notation for 6-nitro-2-(4-octylpiperazin-1-yl)quinoline?
The canonical SMILES for 6-nitro-2-(4-octylpiperazin-1-yl)quinoline is CCCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 6-nitro-2-(4-octylpiperazin-1-yl)quinoline?
The InChIKey is XDJGGKOIRQGFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-2-3-4-5-6-7-12-23-13-15-24(16-14-23)21-11-8-18-17-19(25(26)27)9-10-20(18)22-21/h8-11,17H,2-7,12-16H2,1H3.
What are the key properties of 6-nitro-2-(4-octylpiperazin-1-yl)quinoline?
6-nitro-2-(4-octylpiperazin-1-yl)quinoline has a molecular weight of 370.50 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(4-octylpiperazin-1-yl)quinoline is sourced from PubChem (CID 71762795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).