tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate

C144H180BBrN18O25S2 — CID 159801270

About tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate

tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 159801270) has the molecular formula C144H180BBrN18O25S2 and a molecular weight of 2717.97 g/mol. Its IUPAC name is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 159801270
• Molecular Formula: C144H180BBrN18O25S2
• Molecular Weight: 2717.97 g/mol
• Exact Mass: 2715.21
• IUPAC Name: tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cnc2c(Br)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.OB(O)C1CC1
• InChI: InChI=1S/C38H44N4O5S.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C15H18N2O2S.C3H7BO2/c1-37(2,3)46-35(44)40-29-13-11-25(32-8-7-19-48-32)20-27(29)22-31(43)28-21-26-12-14-30(33(24-9-10-24)34(26)39-23-28)41-15-17-42(18-16-41)36(45)47-38(4,5)6;1-5-30-22(28)18-14-17-8-9-19(20(16-6-7-16)21(17)25-15-18)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)17-7-6-15-12-16(20(26)27)13-23-19(15)18(17)14-4-5-14;1-5-28-19(26)15-12-14-6-7-16(17(22)18(14)23-13-15)24-8-10-25(11-9-24)20(27)29-21(2,3)4;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;5-4(6)3-1-2-3/h7-8,11-14,19-21,23-24H,9-10,15-18,22H2,1-6H3,(H,40,44);8-9,14-16H,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;4-9H,16H2,1-3H3,(H,17,18);3,5-6H,1-2H2
• InChIKey: NJUYPGYYGZNFMN-UHFFFAOYSA-N
• XLogP: 28.55
• TPSA: 504.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2717.97
LogP ≤ 5	28.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?

The IUPAC name of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate (CID 159801270) is tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2C2CC2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cnc2c(Br)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.OB(O)C1CC1.

What is the InChIKey of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?

The InChIKey is NJUYPGYYGZNFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O5S.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C15H18N2O2S.C3H7BO2/c1-37(2,3)46-35(44)40-29-13-11-25(32-8-7-19-48-32)20-27(29)22-31(43)28-21-26-12-14-30(33(24-9-10-24)34(26)39-23-28)41-15-17-42(18-16-41)36(45)47-38(4,5)6;1-5-30-22(28)18-14-17-8-9-19(20(16-6-7-16)21(17)25-15-18)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)17-7-6-15-12-16(20(26)27)13-23-19(15)18(17)14-4-5-14;1-5-28-19(26)15-12-14-6-7-16(17(22)18(14)23-13-15)24-8-10-25(11-9-24)20(27)29-21(2,3)4;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;5-4(6)3-1-2-3/h7-8,11-14,19-21,23-24H,9-10,15-18,22H2,1-6H3,(H,40,44);8-9,14-16H,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;4-9H,16H2,1-3H3,(H,17,18);3,5-6H,1-2H2.

What are the key properties of tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate?

tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 2717.97 g/mol, XLogP of 28.55, 23 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;cyclopropylboronic acid;8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;ethyl 8-bromo-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 8-cyclopropyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 159801270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).