ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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

C73H79F3N10O14S — CID 158537441

IUPACethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cc(C)on3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O
InChIInChI=1S/C28H33N3O5.C23H22F3N3O4S.C22H24N4O5/c1-2-35-28(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;1-3-33-22(32)18-19(14-6-4-5-7-15(14)27(2)21(18)31)28-10-12-29(13-11-28)20(30)16-8-9-17(34-16)23(24,25)26;1-4-30-22(29)18-19(15-7-5-6-8-17(15)24(3)21(18)28)25-9-11-26(12-10-25)20(27)16-13-14(2)31-23-16/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;4-9H,3,10-13H2,1-2H3;5-8,13H,4,9-12H2,1-3H3
InChIKeyHOCPCYXUSMSTFL-UHFFFAOYSA-N
MW1409.55 g/mol
LogP10.05
Rot. Bonds14

About ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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

ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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 (PubChem CID 158537441) has the molecular formula C73H79F3N10O14S and a molecular weight of 1409.55 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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.

Molecular Properties

Compound Nameethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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
PubChem CID158537441
Molecular FormulaC73H79F3N10O14S
Molecular Weight1409.55 g/mol
Exact Mass1408.55
IUPAC Nameethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cc(C)on3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O
InChIInChI=1S/C28H33N3O5.C23H22F3N3O4S.C22H24N4O5/c1-2-35-28(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;1-3-33-22(32)18-19(14-6-4-5-7-15(14)27(2)21(18)31)28-10-12-29(13-11-28)20(30)16-8-9-17(34-16)23(24,25)26;1-4-30-22(29)18-19(15-7-5-6-8-17(15)24(3)21(18)28)25-9-11-26(12-10-25)20(27)16-13-14(2)31-23-16/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;4-9H,3,10-13H2,1-2H3;5-8,13H,4,9-12H2,1-3H3
InChIKeyHOCPCYXUSMSTFL-UHFFFAOYSA-N
XLogP10.05
TPSA254.72 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.55
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 23543888
ethyl 4-(4-benzylpiperazin-1-yl)-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-(2-cyclohexylethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 158043569
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinolin-2-one
CID 159734911
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 23543892
ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 142188022
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2-methylpropyl)-2-oxoquinoline-3-carboxylate;1-methyl-4-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;1-methyl-3-nitro-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinolin-2-one
CID 161133508
ethyl 1-(2,2-dimethylpropyl)-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-(3H-pyrrole-5-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 158316613
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carboxylate
CID 159746864
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890
ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
CID 23543978
ethyl 1-(2-cyclohexylethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]quinoline-3-carboxylate
CID 162184659

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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?
The IUPAC name of ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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 158537441) is ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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.
What is the SMILES notation for ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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?
The canonical SMILES for ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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 is CCOC(=O)c1c(N2CCN(C(=O)c3cc(C)on3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.
What is the InChIKey of ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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?
The InChIKey is HOCPCYXUSMSTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5.C23H22F3N3O4S.C22H24N4O5/c1-2-35-28(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;1-3-33-22(32)18-19(14-6-4-5-7-15(14)27(2)21(18)31)28-10-12-29(13-11-28)20(30)16-8-9-17(34-16)23(24,25)26;1-4-30-22(29)18-19(15-7-5-6-8-17(15)24(3)21(18)28)25-9-11-26(12-10-25)20(27)16-13-14(2)31-23-16/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;4-9H,3,10-13H2,1-2H3;5-8,13H,4,9-12H2,1-3H3.
What are the key properties of ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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?
ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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 has a molecular weight of 1409.55 g/mol, XLogP of 10.05, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-4-[4-(5-methyl-1,2-oxazole-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 is sourced from PubChem (CID 158537441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).