tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid

C171H168BCl2F15N24O21 — CID 159229414

IUPACtert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid
SMILESC.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(NC3=C(CO)C=NC4CC=C(Cl)C=C34)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)O.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C36H32F3N5O4.C35H34F3N5O3.C34H28F3N5O3.C27H26ClF3N4O4.C26H30ClF3N4O3.C9H8BNO2.C3H6O2.CH4/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;1-2-31(43)41-13-11-40(12-14-41)30-10-8-25(17-27(30)34(35,36)37)42-32-24(20-45-33(42)44)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23;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);3-10,15-19H,2,11-14,20H2,1H3;4-7,12-14H,8-11,15H2,1-3H3;4-5,7,12-14,21,32,35H,6,8-11,15H2,1-3H3;1-6,12-13H;2H2,1H3,(H,4,5);1H4
InChIKeyKSRXCXHKTIVHTO-UHFFFAOYSA-N
MW3262.06 g/mol
LogP36.50
Rot. Bonds20

About tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid

tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid (PubChem CID 159229414) has the molecular formula C171H168BCl2F15N24O21 and a molecular weight of 3262.06 g/mol. Its IUPAC name is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid
PubChem CID159229414
Molecular FormulaC171H168BCl2F15N24O21
Molecular Weight3262.06 g/mol
Exact Mass3259.20
IUPAC Nametert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid
SMILESC.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(NC3=C(CO)C=NC4CC=C(Cl)C=C34)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)O.OB(O)c1cnc2ccccc2c1
InChIInChI=1S/C36H32F3N5O4.C35H34F3N5O3.C34H28F3N5O3.C27H26ClF3N4O4.C26H30ClF3N4O3.C9H8BNO2.C3H6O2.CH4/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;1-2-31(43)41-13-11-40(12-14-41)30-10-8-25(17-27(30)34(35,36)37)42-32-24(20-45-33(42)44)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23;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);3-10,15-19H,2,11-14,20H2,1H3;4-7,12-14H,8-11,15H2,1-3H3;4-5,7,12-14,21,32,35H,6,8-11,15H2,1-3H3;1-6,12-13H;2H2,1H3,(H,4,5);1H4
InChIKeyKSRXCXHKTIVHTO-UHFFFAOYSA-N
XLogP36.50
TPSA501.05 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds20
Heavy Atoms234
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003262.06
LogP ≤ 536.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

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'}

Analyze tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid
CID 157881122
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[6-chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(9-chloro-3-methyl-2-oxo-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-(3-methyl-2-oxo-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;methane;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;propanoic acid;quinolin-3-ylboronic acid
CID 158175288
tert-butyl 4-[4-(9-chloro-2-oxo-4H-[1,3]oxazino[5,4-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one
CID 159801610
Ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;methane;quinolin-3-ylboronic acid
CID 160826560
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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid
CID 161035697
Ethyl 6-chloro-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxylate;ethyl 4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinoline-3-carboxylate;quinolin-3-ylboronic acid
CID 161938330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid?
The IUPAC name of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid (CID 159229414) is tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid.
What is the SMILES notation for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid?
The canonical SMILES for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid is C.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(NC3=C(CO)C=NC4CC=C(Cl)C=C34)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(-c5cnc6ccccc6c5)cc34)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)OCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)O.OB(O)c1cnc2ccccc2c1.
What is the InChIKey of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid?
The InChIKey is KSRXCXHKTIVHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F3N5O4.C35H34F3N5O3.C34H28F3N5O3.C27H26ClF3N4O4.C26H30ClF3N4O3.C9H8BNO2.C3H6O2.CH4/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;1-2-31(43)41-13-11-40(12-14-41)30-10-8-25(17-27(30)34(35,36)37)42-32-24(20-45-33(42)44)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23;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);3-10,15-19H,2,11-14,20H2,1H3;4-7,12-14H,8-11,15H2,1-3H3;4-5,7,12-14,21,32,35H,6,8-11,15H2,1-3H3;1-6,12-13H;2H2,1H3,(H,4,5);1H4.
What are the key properties of tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid?
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid has a molecular weight of 3262.06 g/mol, XLogP of 36.50, 20 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)-8,8a-dihydroquinolin-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;methane;propanoic acid;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-[1,3]oxazino[5,4-c]quinolin-2-one;quinolin-3-ylboronic acid is sourced from PubChem (CID 159229414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).