(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone

C20H20N4O4 — CID 47054757

IUPAC(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c(C)o1
InChIInChI=1S/C20H20N4O4/c1-13-12-16(14(2)28-13)20(25)23-10-8-22(9-11-23)18-6-5-17-15(4-3-7-21-17)19(18)24(26)27/h3-7,12H,8-11H2,1-2H3
InChIKeyGNKZZQYMSRRAQF-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.32
Rot. Bonds3

About (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone (PubChem CID 47054757) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
PubChem CID47054757
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c(C)o1
InChIInChI=1S/C20H20N4O4/c1-13-12-16(14(2)28-13)20(25)23-10-8-22(9-11-23)18-6-5-17-15(4-3-7-21-17)19(18)24(26)27/h3-7,12H,8-11H2,1-2H3
InChIKeyGNKZZQYMSRRAQF-UHFFFAOYSA-N
XLogP3.32
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
CID 55828090
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 24981685
5-nitro-6-(4-phenylpiperidin-1-yl)quinoline
CID 71892028
3-methyl-1-(5-nitroquinolin-6-yl)piperidin-4-amine
CID 79874850
N-[1-(5-nitroquinolin-6-yl)piperidin-4-yl]benzamide
CID 47044541
6-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-nitroquinoline
CID 112839868
[1-(5-nitroquinolin-6-yl)piperidin-3-yl]methanol
CID 47044516
(2,5-dimethylfuran-3-yl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360170
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline
CID 55832458
N'-(2,5-dimethylfuran-3-carbonyl)quinoline-5-carbohydrazide
CID 26021205
(2,5-dimethylfuran-3-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343791

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone (CID 47054757) is (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
The InChIKey is GNKZZQYMSRRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13-12-16(14(2)28-13)20(25)23-10-8-22(9-11-23)18-6-5-17-15(4-3-7-21-17)19(18)24(26)27/h3-7,12H,8-11H2,1-2H3.
What are the key properties of (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone has a molecular weight of 380.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 47054757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).