2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride

C140H168Br4Cl2N20O24S — CID 158408273

About 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride

2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride (PubChem CID 158408273) has the molecular formula C140H168Br4Cl2N20O24S and a molecular weight of 2937.59 g/mol. Its IUPAC name is 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride.

Molecular Properties

• Compound Name: 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride
• PubChem CID: 158408273
• Molecular Formula: C140H168Br4Cl2N20O24S
• Molecular Weight: 2937.59 g/mol
• Exact Mass: 2930.84
• IUPAC Name: 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.O=S(Cl)Cl
• InChI: InChI=1S/C26H30N4O3.C21H22N4O.C21H27N3O4.C19H23N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2.C9H18N2O2.Cl2OS/c1-26(2,3)33-25(32)30-12-10-29(11-13-30)21-9-8-18-15-23(28-17-20(18)14-21)24(31)16-19-6-4-5-7-22(19)27;22-19-4-2-1-3-16(19)13-21(26)20-12-15-5-6-18(11-17(15)14-24-20)25-9-7-23-8-10-25;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4(2)3/h4-9,14-15,17H,10-13,16,27H2,1-3H3;1-6,11-12,14,23H,7-10,13,22H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13);10H,4-7H2,1-3H3
• InChIKey: GYYXAONLWDXGDQ-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 583.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2937.59
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride?

The IUPAC name of 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride (CID 158408273) is 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride.

What is the SMILES notation for 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride?

The canonical SMILES for 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccccc4N)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O.Nc1ccccc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.O=S(Cl)Cl.

What is the InChIKey of 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride?

The InChIKey is GYYXAONLWDXGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.C21H22N4O.C21H27N3O4.C19H23N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2.C9H18N2O2.Cl2OS/c1-26(2,3)33-25(32)30-12-10-29(11-13-30)21-9-8-18-15-23(28-17-20(18)14-21)24(31)16-19-6-4-5-7-22(19)27;22-19-4-2-1-3-16(19)13-21(26)20-12-15-5-6-18(11-17(15)14-24-20)25-9-7-23-8-10-25;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-4(2)3/h4-9,14-15,17H,10-13,16,27H2,1-3H3;1-6,11-12,14,23H,7-10,13,22H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13);10H,4-7H2,1-3H3;.

What are the key properties of 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride?

2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride has a molecular weight of 2937.59 g/mol, XLogP of 23.41, 28 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-bromophenyl)propanoic acid;2-(2-aminophenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-(2-aminophenyl)acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;thionyl dichloride is sourced from PubChem (CID 158408273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).