4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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

C141H166Br3FN18O26 — CID 159091924

About 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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

4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 159091924) has the molecular formula C141H166Br3FN18O26 and a molecular weight of 2787.69 g/mol. Its IUPAC name is 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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: 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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: 159091924
• Molecular Formula: C141H166Br3FN18O26
• Molecular Weight: 2787.69 g/mol
• Exact Mass: 2782.98
• IUPAC Name: 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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(F)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.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(Br)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.O=Cc1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C34H41FN4O5.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C12H10BrNO2.C7H4BrNO3/c1-33(2,3)43-31(41)37-26-11-10-25(35)18-23(26)19-28(40)24-17-22-9-12-27(29(21-7-8-21)30(22)36-20-24)38-13-15-39(16-14-38)32(42)44-34(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;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;8-6-2-1-5(4-10)7(3-6)9(11)12/h9-12,17-18,20-21H,7-8,13-16,19H2,1-6H3,(H,37,41);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;3-7H,2H2,1H3;1-4H
• InChIKey: KCEDGOAUBICHLF-UHFFFAOYSA-N
• XLogP: 28.34
• TPSA: 499.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2787.69
LogP ≤ 5	28.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 159091924) is 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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(F)cc1CC(=O)c1cnc2c(C3CC3)c(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.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(Br)ccc2c1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.O=Cc1ccc(Br)cc1[N+](=O)[O-].

What is the InChIKey of 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 KCEDGOAUBICHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O5.C24H31N3O4.C22H27N3O4.C21H26BrN3O4.C21H27N3O4.C12H10BrNO2.C7H4BrNO3/c1-33(2,3)43-31(41)37-26-11-10-25(35)18-23(26)19-28(40)24-17-22-9-12-27(29(21-7-8-21)30(22)36-20-24)38-13-15-39(16-14-38)32(42)44-34(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;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;8-6-2-1-5(4-10)7(3-6)9(11)12/h9-12,17-18,20-21H,7-8,13-16,19H2,1-6H3,(H,37,41);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;3-7H,2H2,1H3;1-4H.

What are the key properties of 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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?

4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 2787.69 g/mol, XLogP of 28.34, 23 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[8-cyclopropyl-3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;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 7-bromoquinoline-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 159091924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).