Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid

C₁₃₆H₁₃₄BCl₂F₁₂N₁₉O₁₈ — CID 157417187

About Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid

Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid (PubChem CID 157417187) has the molecular formula C₁₃₆H₁₃₄BCl₂F₁₂N₁₉O₁₈ and a molecular weight of 2632.38 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid.

Molecular Properties

• Compound Name: Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid
• PubChem CID: 157417187
• Molecular Formula: C₁₃₆H₁₃₄BCl₂F₁₂N₁₉O₁₈
• Molecular Weight: 2632.38 g/mol
• Exact Mass: 2629.94
• IUPAC Name: tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)cc34)cc2C(F)(F)F)CC1.CCC(=O)O.OB(O)c1cnc2ccccc2c1
• InChI: InChI=1S/C36H32F3N5O4.C35H34F3N5O3.C27H26ClF3N4O4.C26H28ClF3N4O3.C9H8BNO2.C3H6O2/c1-35(2,3)48-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)36(37,38)39)44-32-25(21-47-34(44)46)20-41-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)40-19-24;1-34(2,3)46-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)41-32-25(21-44)20-40-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)39-19-24;1-26(2,3)39-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)27(29,30)31)35-23-16(15-38-25(35)37)14-32-21-6-4-17(28)12-19(21)23;1-25(2,3)37-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)26(28,29)30)32-23-16(15-35)14-31-21-6-4-17(27)12-19(21)23;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-3(4)5/h4-11,16-20H,12-15,21H2,1-3H3;4-11,16-20,44H,12-15,21H2,1-3H3,(H,40,41);4-7,12-14H,8-11,15H2,1-3H3;4-7,12-14,35H,8-11,15H2,1-3H3,(H,31,32);1-6,12-13H;2H2,1H3,(H,4,5)
• InChIKey: BOZKDTMIJRWFNT-UHFFFAOYSA-N
• XLogP: 29.42
• TPSA: 422.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2632.38
LogP ≤ 5	29.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid?

The IUPAC name of Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid (CID 157417187) is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid.

What is the SMILES notation for Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid?

The canonical SMILES for Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(Cl)cc5c43)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)cc34)cc2C(F)(F)F)CC1.CCC(=O)O.OB(O)c1cnc2ccccc2c1.

What is the InChIKey of Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid?

The InChIKey is BOZKDTMIJRWFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O4.C35H34F3N5O3.C27H26ClF3N4O4.C26H28ClF3N4O3.C9H8BNO2.C3H6O2/c1-35(2,3)48-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)36(37,38)39)44-32-25(21-47-34(44)46)20-41-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)40-19-24;1-34(2,3)46-33(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)41-32-25(21-44)20-40-30-10-8-22(17-27(30)32)24-16-23-6-4-5-7-29(23)39-19-24;1-26(2,3)39-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)27(29,30)31)35-23-16(15-38-25(35)37)14-32-21-6-4-17(28)12-19(21)23;1-25(2,3)37-24(36)34-10-8-33(9-11-34)22-7-5-18(13-20(22)26(28,29)30)32-23-16(15-35)14-31-21-6-4-17(27)12-19(21)23;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8;1-2-3(4)5/h4-11,16-20H,12-15,21H2,1-3H3;4-11,16-20,44H,12-15,21H2,1-3H3,(H,40,41);4-7,12-14H,8-11,15H2,1-3H3;4-7,12-14,35H,8-11,15H2,1-3H3,(H,31,32);1-6,12-13H;2H2,1H3,(H,4,5).

What are the key properties of Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid?

Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid has a molecular weight of 2632.38 g/mol, XLogP of 29.42, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[3-(hydroxymethyl)-6-quinolin-3-ylquinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(2-oxo-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;propanoic acid;quinolin-3-ylboronic acid is sourced from PubChem (CID 157417187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157417187 — identifiers, structure, computed properties (public domain)

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