1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one

C17H20N4O3 — CID 133437095

IUPAC1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1
InChIInChI=1S/C17H20N4O3/c1-3-16(22)20-9-7-19(8-10-20)15-11-12(2)18-17-13(15)5-4-6-14(17)21(23)24/h4-6,11H,3,7-10H2,1-2H3
InChIKeyIKBNNFMDWMGIKU-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one

1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 133437095) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID133437095
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1
InChIInChI=1S/C17H20N4O3/c1-3-16(22)20-9-7-19(8-10-20)15-11-12(2)18-17-13(15)5-4-6-14(17)21(23)24/h4-6,11H,3,7-10H2,1-2H3
InChIKeyIKBNNFMDWMGIKU-UHFFFAOYSA-N
XLogP2.51
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
CID 133437305
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
CID 133437075
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
CID 133437306

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one (CID 133437095) is 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1.
What is the InChIKey of 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is IKBNNFMDWMGIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-3-16(22)20-9-7-19(8-10-20)15-11-12(2)18-17-13(15)5-4-6-14(17)21(23)24/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one?
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 328.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133437095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).