7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

C22H20N6O9 — CID 54792404

IUPAC7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C22H20N6O9/c1-12-10-24(6-5-23(12)2)18-9-17-14(8-20(18)28(36)37)21(29)15(22(30)31)11-25(17)16-4-3-13(26(32)33)7-19(16)27(34)35/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,30,31)
InChIKeyAYEDZJUGKUGYOD-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.55
Rot. Bonds6

About 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid

7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54792404) has the molecular formula C22H20N6O9 and a molecular weight of 512.44 g/mol. Its IUPAC name is 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
PubChem CID54792404
Molecular FormulaC22H20N6O9
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Name7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
SMILESCC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1C
InChIInChI=1S/C22H20N6O9/c1-12-10-24(6-5-23(12)2)18-9-17-14(8-20(18)28(36)37)21(29)15(22(30)31)11-25(17)16-4-3-13(26(32)33)7-19(16)27(34)35/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,30,31)
InChIKeyAYEDZJUGKUGYOD-UHFFFAOYSA-N
XLogP2.55
TPSA195.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
1-cyclopropyl-7-(3-methylpiperazin-4-ium-1-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid chloride
CID 44657302
7-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-cyclopropyl-6-nitro-4-oxoquinoline-3-carboxylic acid
CID 10092266
6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10365327
(2S)-4-(4-bromo-5-chloro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377429
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
(2R)-4-(2,4-dinitrophenyl)-2-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 98095293
3-(3,4-dimethylpiperazin-1-yl)-4-methyl-5-nitrobenzoic acid
CID 63620581
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
CID 3124720
7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 10406553
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
1-(2,4-dinitrophenyl)azepane
CID 2731658

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 54792404) is 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid is CC1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1C.
What is the InChIKey of 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AYEDZJUGKUGYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O9/c1-12-10-24(6-5-23(12)2)18-9-17-14(8-20(18)28(36)37)21(29)15(22(30)31)11-25(17)16-4-3-13(26(32)33)7-19(16)27(34)35/h3-4,7-9,11-12H,5-6,10H2,1-2H3,(H,30,31).
What are the key properties of 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid?
7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 512.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethylpiperazin-1-yl)-1-(2,4-dinitrophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54792404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).