ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C92H106N14O19S — CID 158375651

IUPACethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)C3CCCN3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)C3CCCO3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccsc2)c1=O
InChIInChI=1S/C26H25N3O5S.C22H26N4O5.C22H28N4O4.C22H27N3O5/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-34-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-35-17-18;1-3-31-22(30)18-19(14-6-4-5-7-16(14)24(2)21(18)29)25-10-12-26(13-11-25)20(28)15-8-9-17(27)23-15;1-3-30-22(29)18-19(15-7-4-5-9-17(15)24(2)21(18)28)25-11-13-26(14-12-25)20(27)16-8-6-10-23-16;1-3-29-22(28)18-19(15-7-4-5-8-16(15)23(2)21(18)27)24-10-12-25(13-11-24)20(26)17-9-6-14-30-17/h3-9,14-15,17H,2,10-13,16H2,1H3;4-7,15H,3,8-13H2,1-2H3,(H,23,27);4-5,7,9,16,23H,3,6,8,10-14H2,1-2H3;4-5,7-8,17H,3,6,9-14H2,1-2H3
InChIKeyGVDQRFROGORWFJ-UHFFFAOYSA-N
MW1744.01 g/mol
LogP7.14
Rot. Bonds18

About ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 158375651) has the molecular formula C92H106N14O19S and a molecular weight of 1744.01 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID158375651
Molecular FormulaC92H106N14O19S
Molecular Weight1744.01 g/mol
Exact Mass1742.75
IUPAC Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)C3CCCN3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)C3CCCO3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccsc2)c1=O
InChIInChI=1S/C26H25N3O5S.C22H26N4O5.C22H28N4O4.C22H27N3O5/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-34-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-35-17-18;1-3-31-22(30)18-19(14-6-4-5-7-16(14)24(2)21(18)29)25-10-12-26(13-11-25)20(28)15-8-9-17(27)23-15;1-3-30-22(29)18-19(15-7-4-5-9-17(15)24(2)21(18)28)25-11-13-26(14-12-25)20(27)16-8-6-10-23-16;1-3-29-22(28)18-19(15-7-4-5-8-16(15)23(2)21(18)27)24-10-12-25(13-11-24)20(26)17-9-6-14-30-17/h3-9,14-15,17H,2,10-13,16H2,1H3;4-7,15H,3,8-13H2,1-2H3,(H,23,27);4-5,7,9,16,23H,3,6,8,10-14H2,1-2H3;4-5,7-8,17H,3,6,9-14H2,1-2H3
InChIKeyGVDQRFROGORWFJ-UHFFFAOYSA-N
XLogP7.14
TPSA350.90 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.01
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 157320492
4-[4-(Furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
CID 158304436
Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methylfuran-3-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 159388921
Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 159552344
Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 160170894
1-(2,2-Dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-(2,2-dimethylpropyl)-3-nitro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
CID 161741052
Ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 162010756
Ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate
CID 23543930
4-[4-(Furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(thiophen-3-ylmethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 157069401
Ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 157096191
3-Amino-4-(4-benzoylpiperazin-1-yl)-1-methylquinolin-2-one;3-amino-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methylquinolin-2-one;3-amino-1-methyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-methyl-3-methylsulfonylquinolin-2-one
CID 157156812
Ethyl 1-methyl-2-oxo-4-[4-(thiolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-3-nitroquinolin-2-one
CID 157205036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 158375651) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)C3CCC(=O)N3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)C3CCCN3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)C3CCCO3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccsc2)c1=O.
What is the InChIKey of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is GVDQRFROGORWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S.C22H26N4O5.C22H28N4O4.C22H27N3O5/c1-2-33-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-14-34-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-15-35-17-18;1-3-31-22(30)18-19(14-6-4-5-7-16(14)24(2)21(18)29)25-10-12-26(13-11-25)20(28)15-8-9-17(27)23-15;1-3-30-22(29)18-19(15-7-4-5-9-17(15)24(2)21(18)28)25-11-13-26(14-12-25)20(27)16-8-6-10-23-16;1-3-29-22(28)18-19(15-7-4-5-8-16(15)23(2)21(18)27)24-10-12-25(13-11-24)20(26)17-9-6-14-30-17/h3-9,14-15,17H,2,10-13,16H2,1H3;4-7,15H,3,8-13H2,1-2H3,(H,23,27);4-5,7,9,16,23H,3,6,8,10-14H2,1-2H3;4-5,7-8,17H,3,6,9-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1744.01 g/mol, XLogP of 7.14, 18 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(thiophen-3-ylmethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 158375651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).