ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C80H92N10O12S2 — CID 159498787

IUPACethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O
InChIInChI=1S/C29H35N3O4S.C28H33N3O4S.C23H24N4O4/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-3-31-23(30)19-20(17-8-4-5-9-18(17)25(2)22(19)29)26-11-13-27(14-12-26)21(28)16-7-6-10-24-15-16/h6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;4-10,15H,3,11-14H2,1-2H3
InChIKeyLZCSOPPMAGHAKI-UHFFFAOYSA-N
MW1449.81 g/mol
LogP12.03
Rot. Bonds17

About ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 159498787) has the molecular formula C80H92N10O12S2 and a molecular weight of 1449.81 g/mol. Its IUPAC name is ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID159498787
Molecular FormulaC80H92N10O12S2
Molecular Weight1449.81 g/mol
Exact Mass1448.63
IUPAC Nameethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O
InChIInChI=1S/C29H35N3O4S.C28H33N3O4S.C23H24N4O4/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-3-31-23(30)19-20(17-8-4-5-9-18(17)25(2)22(19)29)26-11-13-27(14-12-26)21(28)16-7-6-10-24-15-16/h6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;4-10,15H,3,11-14H2,1-2H3
InChIKeyLZCSOPPMAGHAKI-UHFFFAOYSA-N
XLogP12.03
TPSA228.44 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.81
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

1-(3-Fluorobenzyl)-2-oxo-4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-1,2-dihydro-[1,6]-naphthyridine-3-carboxylic Acid Ethyl Ester
CID 11443793
Ethyl 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate
CID 59699640
Ethyl 1-[(3-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,5-naphthyridine-3-carboxylate
CID 59699671
1-(4-fluoro-benzyl)-2-oxo-4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-1,2-dihydro-[1,6]-naphthyridine-3-carboxylic Acid Ethyl Ester
CID 69219407
Ethyl 1-methyl-2-oxo-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-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 157114560
Ethyl 1-methyl-2-oxo-4-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-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;methane
CID 159150583
Ethyl 2-oxo-1-(pyridin-4-ylmethyl)-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 23543927
Ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate
CID 59699557
Ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,7-naphthyridine-3-carboxylate
CID 59699559
Ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,5-naphthyridine-3-carboxylate
CID 59699594
Ethyl 1-benzyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
CID 59699612
2-Oxo-1-(2-oxo-2-phenyl-ethyl)-4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-1,2-dihydro-[1,6]-naphthyridine-3-carboxylic Acid Ethyl Ester
CID 59699621

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 159498787) is ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O.
What is the InChIKey of ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is LZCSOPPMAGHAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S.C28H33N3O4S.C23H24N4O4/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-3-31-23(30)19-20(17-8-4-5-9-18(17)25(2)22(19)29)26-11-13-27(14-12-26)21(28)16-7-6-10-24-15-16/h6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;4-10,15H,3,11-14H2,1-2H3.
What are the key properties of ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1449.81 g/mol, XLogP of 12.03, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(cyclohexylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 159498787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).