tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate

C87H92ClN11O17S — CID 158668290

IUPACtert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.COC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H25N3O4.C19H23N3O4.C15H18N2O2S.C11H8ClNO2.C11H9NO3.C11H9NO2/c1-20(2,3)27-19(25)23-11-9-22(10-12-23)17-8-6-14-13-15(18(24)26-4)5-7-16(14)21-17;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h5-8,13H,9-12H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,23,24);4-9H,16H2,1-3H3,(H,17,18);2-6H,1H3;2-7H,1H3;2-7H,1H3
InChIKeyIDQCBHHKKYWMCH-UHFFFAOYSA-N
MW1631.27 g/mol
LogP16.37
Rot. Bonds9

About tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate

tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate (PubChem CID 158668290) has the molecular formula C87H92ClN11O17S and a molecular weight of 1631.27 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate
PubChem CID158668290
Molecular FormulaC87H92ClN11O17S
Molecular Weight1631.27 g/mol
Exact Mass1629.61
IUPAC Nametert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.COC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C20H25N3O4.C19H23N3O4.C15H18N2O2S.C11H8ClNO2.C11H9NO3.C11H9NO2/c1-20(2,3)27-19(25)23-11-9-22(10-12-23)17-8-6-14-13-15(18(24)26-4)5-7-16(14)21-17;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h5-8,13H,9-12H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,23,24);4-9H,16H2,1-3H3,(H,17,18);2-6H,1H3;2-7H,1H3;2-7H,1H3
InChIKeyIDQCBHHKKYWMCH-UHFFFAOYSA-N
XLogP16.37
TPSA350.91 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds9
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001631.27
LogP ≤ 516.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate?
The IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate (CID 158668290) is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate.
What is the SMILES notation for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate?
The canonical SMILES for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.COC(=O)c1ccc2c(ccc[n+]2[O-])c1.COC(=O)c1ccc2nc(Cl)ccc2c1.COC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.COC(=O)c1ccc2ncccc2c1.
What is the InChIKey of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate?
The InChIKey is IDQCBHHKKYWMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4.C19H23N3O4.C15H18N2O2S.C11H8ClNO2.C11H9NO3.C11H9NO2/c1-20(2,3)27-19(25)23-11-9-22(10-12-23)17-8-6-14-13-15(18(24)26-4)5-7-16(14)21-17;1-19(2,3)26-18(25)22-10-8-21(9-11-22)16-7-5-13-12-14(17(23)24)4-6-15(13)20-16;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9;1-15-11(13)9-4-5-10-8(7-9)3-2-6-12(10)14;1-14-11(13)9-4-5-10-8(7-9)3-2-6-12-10/h5-8,13H,9-12H2,1-4H3;4-7,12H,8-11H2,1-3H3,(H,23,24);4-9H,16H2,1-3H3,(H,17,18);2-6H,1H3;2-7H,1H3;2-7H,1H3.
What are the key properties of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate?
tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate has a molecular weight of 1631.27 g/mol, XLogP of 16.37, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;methyl 2-chloroquinoline-6-carboxylate;methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylate;methyl 1-oxidoquinolin-1-ium-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid;methyl quinoline-6-carboxylate is sourced from PubChem (CID 158668290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).