methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C21H24N4O6 — CID 55665096

IUPACmethyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H24N4O6/c1-15-4-3-5-16(10-15)12-22-6-8-23(9-7-22)19(26)14-24-13-17(21(28)31-2)11-18(20(24)27)25(29)30/h3-5,10-11,13H,6-9,12,14H2,1-2H3
InChIKeyMWDATDNPOWLUAZ-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.20
Rot. Bonds6

About methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55665096) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55665096
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Namemethyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)c1
InChIInChI=1S/C21H24N4O6/c1-15-4-3-5-16(10-15)12-22-6-8-23(9-7-22)19(26)14-24-13-17(21(28)31-2)11-18(20(24)27)25(29)30/h3-5,10-11,13H,6-9,12,14H2,1-2H3
InChIKeyMWDATDNPOWLUAZ-UHFFFAOYSA-N
XLogP1.20
TPSA114.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667724
methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665219
methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
3-(3-methyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560342
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
2-(4-benzoylpiperazin-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677865
(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19279283
4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-3-nitrobenzenesulfonamide
CID 55528813
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 166400929

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55665096) is methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCN(Cc3cccc(C)c3)CC2)c1.
What is the InChIKey of methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is MWDATDNPOWLUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-15-4-3-5-16(10-15)12-22-6-8-23(9-7-22)19(26)14-24-13-17(21(28)31-2)11-18(20(24)27)25(29)30/h3-5,10-11,13H,6-9,12,14H2,1-2H3.
What are the key properties of methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55665096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).