ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one

C64H70N14O12 — CID 158670638

IUPACethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cnccn3)CC2)c2ccccc2n(C)c1=O.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)C3CCCN3)CC2)c2ccccc21
InChIInChI=1S/C23H24N4O4.C22H23N5O4.C19H23N5O4/c1-3-31-23(30)19-20(16-8-4-5-10-18(16)25(2)22(19)29)26-12-14-27(15-13-26)21(28)17-9-6-7-11-24-17;1-3-31-22(30)18-19(15-6-4-5-7-17(15)25(2)21(18)29)26-10-12-27(13-11-26)20(28)16-14-23-8-9-24-16;1-21-15-7-3-2-5-13(15)16(17(19(21)26)24(27)28)22-9-11-23(12-10-22)18(25)14-6-4-8-20-14/h4-11H,3,12-15H2,1-2H3;4-9,14H,3,10-13H2,1-2H3;2-3,5,7,14,20H,4,6,8-12H2,1H3
InChIKeyIDXFBWNKQXTUFG-UHFFFAOYSA-N
MW1227.35 g/mol
LogP4.39
Rot. Bonds11

About ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one

ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 158670638) has the molecular formula C64H70N14O12 and a molecular weight of 1227.35 g/mol. Its IUPAC name is ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Nameethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID158670638
Molecular FormulaC64H70N14O12
Molecular Weight1227.35 g/mol
Exact Mass1226.53
IUPAC Nameethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cnccn3)CC2)c2ccccc2n(C)c1=O.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)C3CCCN3)CC2)c2ccccc21
InChIInChI=1S/C23H24N4O4.C22H23N5O4.C19H23N5O4/c1-3-31-23(30)19-20(16-8-4-5-10-18(16)25(2)22(19)29)26-12-14-27(15-13-26)21(28)17-9-6-7-11-24-17;1-3-31-22(30)18-19(15-6-4-5-7-17(15)25(2)21(18)29)26-10-12-27(13-11-26)20(28)16-14-23-8-9-24-16;1-21-15-7-3-2-5-13(15)16(17(19(21)26)24(27)28)22-9-11-23(12-10-22)18(25)14-6-4-8-20-14/h4-11H,3,12-15H2,1-2H3;4-9,14H,3,10-13H2,1-2H3;2-3,5,7,14,20H,4,6,8-12H2,1H3
InChIKeyIDXFBWNKQXTUFG-UHFFFAOYSA-N
XLogP4.39
TPSA283.09 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one (CID 158670638) is ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one is CCOC(=O)c1c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cnccn3)CC2)c2ccccc2n(C)c1=O.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)C3CCCN3)CC2)c2ccccc21.
What is the InChIKey of ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is IDXFBWNKQXTUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4.C22H23N5O4.C19H23N5O4/c1-3-31-23(30)19-20(16-8-4-5-10-18(16)25(2)22(19)29)26-12-14-27(15-13-26)21(28)17-9-6-7-11-24-17;1-3-31-22(30)18-19(15-6-4-5-7-17(15)25(2)21(18)29)26-10-12-27(13-11-26)20(28)16-14-23-8-9-24-16;1-21-15-7-3-2-5-13(15)16(17(19(21)26)24(27)28)22-9-11-23(12-10-22)18(25)14-6-4-8-20-14/h4-11H,3,12-15H2,1-2H3;4-9,14H,3,10-13H2,1-2H3;2-3,5,7,14,20H,4,6,8-12H2,1H3.
What are the key properties of ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one?
ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1227.35 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-oxo-4-[4-(pyrazine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;1-methyl-3-nitro-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 158670638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).