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

C124H136Br2N16O21S2 — CID 161218315

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

4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 161218315) has the molecular formula C124H136Br2N16O21S2 and a molecular weight of 2410.48 g/mol. Its IUPAC name is 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
• PubChem CID: 161218315
• Molecular Formula: C124H136Br2N16O21S2
• Molecular Weight: 2410.48 g/mol
• Exact Mass: 2406.79
• IUPAC Name: 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.O=Cc1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C35H40N4O5S.C30H32N4O3S.C21H27N3O4.C19H23N3O4.C12H10BrNO2.C7H4BrNO3/c1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)19-25(28)20-30(40)26-18-23-9-11-27(21-29(23)36-22-26)38-13-15-39(16-14-38)33(42)44-35(4,5)6;1-30(2,3)37-29(36)33-25-9-7-21(28-5-4-14-38-28)16-22(25)17-27(35)23-15-20-6-8-24(18-26(20)32-19-23)34-12-10-31-11-13-34;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;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;8-6-2-1-5(4-10)7(3-6)9(11)12/h7-12,17-19,21-22H,13-16,20H2,1-6H3,(H,37,41);4-9,14-16,18-19,31H,10-13,17H2,1-3H3,(H,33,36);6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-7H,2H2,1H3;1-4H
• InChIKey: UXEAJUWYDWLDNP-UHFFFAOYSA-N
• XLogP: 25.74
• TPSA: 438.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2410.48
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The IUPAC name of 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid (CID 161218315) is 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid.

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

The canonical SMILES for 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.CCOC(=O)c1cc2ccc(Br)cc2cn1.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-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid?

The InChIKey is UXEAJUWYDWLDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O5S.C30H32N4O3S.C21H27N3O4.C19H23N3O4.C12H10BrNO2.C7H4BrNO3/c1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)19-25(28)20-30(40)26-18-23-9-11-27(21-29(23)36-22-26)38-13-15-39(16-14-38)33(42)44-35(4,5)6;1-30(2,3)37-29(36)33-25-9-7-21(28-5-4-14-38-28)16-22(25)17-27(35)23-15-20-6-8-24(18-26(20)32-19-23)34-12-10-31-11-13-34;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;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;8-6-2-1-5(4-10)7(3-6)9(11)12/h7-12,17-19,21-22H,13-16,20H2,1-6H3,(H,37,41);4-9,14-16,18-19,31H,10-13,17H2,1-3H3,(H,33,36);6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-7H,2H2,1H3;1-4H.

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

4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 2410.48 g/mol, XLogP of 25.74, 21 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-nitrobenzaldehyde;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;tert-butyl N-[2-[2-oxo-2-(7-piperazin-1-ylquinolin-3-yl)ethyl]-4-thiophen-2-ylphenyl]carbamate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 161218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).