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

C83H91N11O10 — CID 158063268

About 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (PubChem CID 158063268) has the molecular formula C83H91N11O10 and a molecular weight of 1402.71 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid
• PubChem CID: 158063268
• Molecular Formula: C83H91N11O10
• Molecular Weight: 1402.71 g/mol
• Exact Mass: 1401.70
• IUPAC Name: 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1
• InChI: InChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4/c1-36(2,3)45-34(43)39-31-15-12-26(25-10-8-7-9-11-25)22-29(31)24-32(42)28-13-16-30-27(23-28)14-17-33(38-30)40-18-20-41(21-19-40)35(44)46-37(4,5)6;28-24-9-6-20(19-4-2-1-3-5-19)16-23(24)18-26(32)22-7-10-25-21(17-22)8-11-27(30-25)31-14-12-29-13-15-31;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/h7-17,22-23H,18-21,24H2,1-6H3,(H,39,43);1-11,16-17,29H,12-15,18,28H2;4-7,12H,8-11H2,1-3H3,(H,23,24)
• InChIKey: FKXKAIHTWKBSDN-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 255.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.71
LogP ≤ 5	15.04
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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-2-yl]piperazine-1-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-6-carboxylic acid (CID 158063268) is 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1ccc2nc(N3CCNCC3)ccc2c1.

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

The InChIKey is FKXKAIHTWKBSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4/c1-36(2,3)45-34(43)39-31-15-12-26(25-10-8-7-9-11-25)22-29(31)24-32(42)28-13-16-30-27(23-28)14-17-33(38-30)40-18-20-41(21-19-40)35(44)46-37(4,5)6;28-24-9-6-20(19-4-2-1-3-5-19)16-23(24)18-26(32)22-7-10-25-21(17-22)8-11-27(30-25)31-14-12-29-13-15-31;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/h7-17,22-23H,18-21,24H2,1-6H3,(H,39,43);1-11,16-17,29H,12-15,18,28H2;4-7,12H,8-11H2,1-3H3,(H,23,24).

What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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 1402.71 g/mol, XLogP of 15.04, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-phenylphenyl)-1-(2-piperazin-1-ylquinolin-6-yl)ethanone;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]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 158063268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).