2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

C71H81F2N11O10 — CID 158293792

About 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid

2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (PubChem CID 158293792) has the molecular formula C71H81F2N11O10 and a molecular weight of 1286.49 g/mol. Its IUPAC name is 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
• PubChem CID: 158293792
• Molecular Formula: C71H81F2N11O10
• Molecular Weight: 1286.49 g/mol
• Exact Mass: 1285.61
• IUPAC Name: 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(F)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(F)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
• InChI: InChI=1S/C31H37FN4O5.C21H21FN4O.C19H23N3O4/c1-30(2,3)40-28(38)34-25-11-9-23(32)18-22(25)19-26(37)21-7-10-24-20(17-21)8-12-27(33-24)35-13-15-36(16-14-35)29(39)41-31(4,5)6;22-17-3-4-18(23)16(12-17)13-20(27)15-1-5-19-14(11-15)2-6-21(25-19)26-9-7-24-8-10-26;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/h7-12,17-18H,13-16,19H2,1-6H3,(H,34,38);1-6,11-12,24H,7-10,13,23H2;4-7,12H,8-11H2,1-3H3,(H,23,24)
• InChIKey: GLRAHMAAYZDYPN-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 255.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.49
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?

The IUPAC name of 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (CID 158293792) is 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(F)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(F)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1.

What is the InChIKey of 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?

The InChIKey is GLRAHMAAYZDYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O5.C21H21FN4O.C19H23N3O4/c1-30(2,3)40-28(38)34-25-11-9-23(32)18-22(25)19-26(37)21-7-10-24-20(17-21)8-12-27(33-24)35-13-15-36(16-14-35)29(39)41-31(4,5)6;22-17-3-4-18(23)16(12-17)13-20(27)15-1-5-19-14(11-15)2-6-21(25-19)26-9-7-24-8-10-26;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/h7-12,17-18H,13-16,19H2,1-6H3,(H,34,38);1-6,11-12,24H,7-10,13,23H2;4-7,12H,8-11H2,1-3H3,(H,23,24).

What are the key properties of 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid?

2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid has a molecular weight of 1286.49 g/mol, XLogP of 11.98, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-fluorophenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid is sourced from PubChem (CID 158293792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).