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

C82H91N9O14 — CID 158043569

IUPACethyl 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
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccccc3)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C29H29N3O6.C29H35N3O5.C24H27N3O3/c1-3-37-29(35)25-26(30-14-16-31(17-15-30)27(33)24-9-6-18-38-24)22-7-4-5-8-23(22)32(28(25)34)19-20-10-12-21(36-2)13-11-20;1-2-36-29(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;1-3-30-24(29)21-22(19-11-7-8-12-20(19)25(2)23(21)28)27-15-13-26(14-16-27)17-18-9-5-4-6-10-18/h4-13,18H,3,14-17,19H2,1-2H3;6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;4-12H,3,13-17H2,1-2H3
InChIKeyFIQJXOAVFSBJQR-UHFFFAOYSA-N
MW1426.68 g/mol
LogP11.53
Rot. Bonds19

About 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

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 (PubChem CID 158043569) has the molecular formula C82H91N9O14 and a molecular weight of 1426.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID158043569
Molecular FormulaC82H91N9O14
Molecular Weight1426.68 g/mol
Exact Mass1425.67
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccccc3)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C29H29N3O6.C29H35N3O5.C24H27N3O3/c1-3-37-29(35)25-26(30-14-16-31(17-15-30)27(33)24-9-6-18-38-24)22-7-4-5-8-23(22)32(28(25)34)19-20-10-12-21(36-2)13-11-20;1-2-36-29(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;1-3-30-24(29)21-22(19-11-7-8-12-20(19)25(2)23(21)28)27-15-13-26(14-16-27)17-18-9-5-4-6-10-18/h4-13,18H,3,14-17,19H2,1-2H3;6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;4-12H,3,13-17H2,1-2H3
InChIKeyFIQJXOAVFSBJQR-UHFFFAOYSA-N
XLogP11.53
TPSA233.99 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.68
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 23543892
ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 23543888
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
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]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
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
ethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158967895
ethyl 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 159752022
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
CID 158474152
ethyl 4-[4-(furan-3-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
CID 23543990

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCC2CCCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccc(OC)cc2)c1=O.CCOC(=O)c1c(N2CCN(Cc3ccccc3)CC2)c2ccccc2n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is FIQJXOAVFSBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6.C29H35N3O5.C24H27N3O3/c1-3-37-29(35)25-26(30-14-16-31(17-15-30)27(33)24-9-6-18-38-24)22-7-4-5-8-23(22)32(28(25)34)19-20-10-12-21(36-2)13-11-20;1-2-36-29(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;1-3-30-24(29)21-22(19-11-7-8-12-20(19)25(2)23(21)28)27-15-13-26(14-16-27)17-18-9-5-4-6-10-18/h4-13,18H,3,14-17,19H2,1-2H3;6-8,11-13,20-21H,2-5,9-10,14-19H2,1H3;4-12H,3,13-17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1426.68 g/mol, XLogP of 11.53, 19 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158043569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).