tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

C117H141Br2N15O20 — CID 158521363

About tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate

tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (PubChem CID 158521363) has the molecular formula C117H141Br2N15O20 and a molecular weight of 2237.31 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
• PubChem CID: 158521363
• Molecular Formula: C117H141Br2N15O20
• Molecular Weight: 2237.31 g/mol
• Exact Mass: 2233.88
• IUPAC Name: tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1
• InChI: InChI=1S/C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C17H20N2O2.C12H10BrNO2/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14;1-5-28-19(26)16-12-14-6-7-17(18(22)15(14)13-23-16)24-8-10-25(11-9-24)20(27)29-21(2,3)4;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;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;4-11H,18H2,1-3H3,(H,19,20);3-7H,2H2,1H3
• InChIKey: HMGFZOJLXRNJGS-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 402.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2237.31
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

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 tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?

The IUPAC name of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate (CID 158521363) is tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate.

What is the SMILES notation for tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?

The canonical SMILES for tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Br)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)c2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.

What is the InChIKey of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?

The InChIKey is HMGFZOJLXRNJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C17H20N2O2.C12H10BrNO2/c1-5-30-22(28)19-14-17-8-9-20(21(16-6-7-16)18(17)15-25-19)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)18-7-6-15-12-17(20(26)27)23-13-16(15)19(18)14-4-5-14;1-5-28-19(26)16-12-14-6-7-17(18(22)15(14)13-23-16)24-8-10-25(11-9-24)20(27)29-21(2,3)4;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;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);6-7,12-13H,5,8-11H2,1-4H3;6-7,12-14H,5,8-11H2,1-4H3;4-11H,18H2,1-3H3,(H,19,20);3-7H,2H2,1H3.

What are the key properties of tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate?

tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate has a molecular weight of 2237.31 g/mol, XLogP of 23.37, 17 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-amino-4-phenylphenyl)carbamate;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate is sourced from PubChem (CID 158521363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).