[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

C25H26N4O5 — CID 42985685

IUPAC[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C25H26N4O5/c1-3-21-17(2)24(20-6-4-5-7-22(20)26-21)25(31)34-16-23(30)28-14-12-27(13-15-28)18-8-10-19(11-9-18)29(32)33/h4-11H,3,12-16H2,1-2H3
InChIKeyBKGBPKHJFCOYOY-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.52
Rot. Bonds6

About [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 42985685) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID42985685
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C25H26N4O5/c1-3-21-17(2)24(20-6-4-5-7-22(20)26-21)25(31)34-16-23(30)28-14-12-27(13-15-28)18-8-10-19(11-9-18)29(32)33/h4-11H,3,12-16H2,1-2H3
InChIKeyBKGBPKHJFCOYOY-UHFFFAOYSA-N
XLogP3.52
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 30791483
[2-(methylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2417862
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 24522199
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2672640
[2-(dimethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2092337
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 7-fluoro-2-methylquinoline-3-carboxylate
CID 24572577
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] quinoxaline-2-carboxylate
CID 23915883
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752072
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 11917590

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate (CID 42985685) is [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1C.
What is the InChIKey of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is BKGBPKHJFCOYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-3-21-17(2)24(20-6-4-5-7-22(20)26-21)25(31)34-16-23(30)28-14-12-27(13-15-28)18-8-10-19(11-9-18)29(32)33/h4-11H,3,12-16H2,1-2H3.
What are the key properties of [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate?
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 42985685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).