magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride

C199H234BBr7ClMgN29O28 — CID 159755828

IUPACmagnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride
SMILESBrc1ccc2cc(-c3cnc(C4CCCC4)[nH]3)cnc2c1.C.C.C.C.CC(=O)c1cnc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1cnc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CNOC.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.CON(C)C(=O)c1cnc2cc(Br)ccc2c1.O=C(CBr)c1cnc2cc(Br)ccc2c1.O=C(O)c1cnc2cc(Br)ccc2c1.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C43H51N9O6.C35H38N6O2.C24H34BN3O4.C21H23BrN2O5.C17H16BrN3.C12H11BrN2O2.C11H7Br2NO.C11H8BrNO.C10H6BrNO2.C8H14O4.C2H7NO.4CH4.CH3.ClH.Mg/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;1-35(2,3)43-34(42)41-16-6-9-31(41)33-38-20-29(40-33)23-12-10-22(11-13-23)25-14-15-26-17-27(19-36-28(26)18-25)30-21-37-32(39-30)24-7-4-5-8-24;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-21(2,3)29-20(27)24-8-4-5-17(24)19(26)28-12-18(25)14-9-13-6-7-15(22)10-16(13)23-11-14;18-14-6-5-12-7-13(9-19-15(12)8-14)16-10-20-17(21-16)11-3-1-2-4-11;1-15(17-2)12(16)9-5-8-3-4-10(13)6-11(8)14-7-9;12-5-11(15)8-3-7-1-2-9(13)4-10(7)14-6-8;1-7(14)9-4-8-2-3-10(12)5-11(8)13-6-9;11-8-2-1-6-3-7(10(13)14)5-12-9(6)4-8;1-5(2)6(8(10)11)4-7(9)12-3;1-3-4-2;;;;;;;/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);10-15,17-21,24,31H,4-9,16H2,1-3H3,(H,37,39)(H,38,40);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-7,9-11,17H,4-5,8,12H2,1-3H3;5-11H,1-4H2,(H,20,21);3-7H,1-2H3;1-4,6H,5H2;2-6H,1H3;1-5H,(H,13,14);5-6H,4H2,1-3H3,(H,10,11);3H,1-2H3;4*1H4;1H3;1H;/q;;;;;;;;;;;;;;;-1;;+2/p-1/t34-,35-,36-,37-;31-;19-;17-;;;;;;6-;;;;;;;;/m0000.....0......../s1
InChIKeyZKYIXPHOSMXSJO-WYXCVDSDSA-M
MW4110.13 g/mol
LogP41.19
Rot. Bonds36

About magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride

magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride (PubChem CID 159755828) has the molecular formula C199H234BBr7ClMgN29O28 and a molecular weight of 4110.13 g/mol. Its IUPAC name is magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride.

Molecular Properties

Compound Namemagnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride
PubChem CID159755828
Molecular FormulaC199H234BBr7ClMgN29O28
Molecular Weight4110.13 g/mol
Exact Mass4100.17
IUPAC Namemagnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride
SMILESBrc1ccc2cc(-c3cnc(C4CCCC4)[nH]3)cnc2c1.C.C.C.C.CC(=O)c1cnc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1cnc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CNOC.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.CON(C)C(=O)c1cnc2cc(Br)ccc2c1.O=C(CBr)c1cnc2cc(Br)ccc2c1.O=C(O)c1cnc2cc(Br)ccc2c1.[CH3-].[Cl-].[Mg+2]
InChIInChI=1S/C43H51N9O6.C35H38N6O2.C24H34BN3O4.C21H23BrN2O5.C17H16BrN3.C12H11BrN2O2.C11H7Br2NO.C11H8BrNO.C10H6BrNO2.C8H14O4.C2H7NO.4CH4.CH3.ClH.Mg/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;1-35(2,3)43-34(42)41-16-6-9-31(41)33-38-20-29(40-33)23-12-10-22(11-13-23)25-14-15-26-17-27(19-36-28(26)18-25)30-21-37-32(39-30)24-7-4-5-8-24;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-21(2,3)29-20(27)24-8-4-5-17(24)19(26)28-12-18(25)14-9-13-6-7-15(22)10-16(13)23-11-14;18-14-6-5-12-7-13(9-19-15(12)8-14)16-10-20-17(21-16)11-3-1-2-4-11;1-15(17-2)12(16)9-5-8-3-4-10(13)6-11(8)14-7-9;12-5-11(15)8-3-7-1-2-9(13)4-10(7)14-6-8;1-7(14)9-4-8-2-3-10(12)5-11(8)13-6-9;11-8-2-1-6-3-7(10(13)14)5-12-9(6)4-8;1-5(2)6(8(10)11)4-7(9)12-3;1-3-4-2;;;;;;;/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);10-15,17-21,24,31H,4-9,16H2,1-3H3,(H,37,39)(H,38,40);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-7,9-11,17H,4-5,8,12H2,1-3H3;5-11H,1-4H2,(H,20,21);3-7H,1-2H3;1-4,6H,5H2;2-6H,1H3;1-5H,(H,13,14);5-6H,4H2,1-3H3,(H,10,11);3H,1-2H3;4*1H4;1H3;1H;/q;;;;;;;;;;;;;;;-1;;+2/p-1/t34-,35-,36-,37-;31-;19-;17-;;;;;;6-;;;;;;;;/m0000.....0......../s1
InChIKeyZKYIXPHOSMXSJO-WYXCVDSDSA-M
XLogP41.19
TPSA728.77 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds36
Heavy Atoms266
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004110.13
LogP ≤ 541.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Analyze magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride?
The IUPAC name of magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride (CID 159755828) is magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride.
What is the SMILES notation for magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride?
The canonical SMILES for magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride is Brc1ccc2cc(-c3cnc(C4CCCC4)[nH]3)cnc2c1.C.C.C.C.CC(=O)c1cnc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1cnc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCC6)[nH]5)cnc4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[nH]1.CNOC.COC(=O)C[C@H](C(=O)O)C(C)C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cnc4c3)cc2)[nH]1)C(C)C.CON(C)C(=O)c1cnc2cc(Br)ccc2c1.O=C(CBr)c1cnc2cc(Br)ccc2c1.O=C(O)c1cnc2cc(Br)ccc2c1.[CH3-].[Cl-].[Mg+2].
What is the InChIKey of magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride?
The InChIKey is ZKYIXPHOSMXSJO-WYXCVDSDSA-M. The full InChI is InChI=1S/C43H51N9O6.C35H38N6O2.C24H34BN3O4.C21H23BrN2O5.C17H16BrN3.C12H11BrN2O2.C11H7Br2NO.C11H8BrNO.C10H6BrNO2.C8H14O4.C2H7NO.4CH4.CH3.ClH.Mg/c1-24(2)36(49-42(55)57-5)40(53)51-17-7-9-34(51)38-45-22-32(47-38)27-13-11-26(12-14-27)28-15-16-29-19-30(21-44-31(29)20-28)33-23-46-39(48-33)35-10-8-18-52(35)41(54)37(25(3)4)50-43(56)58-6;1-35(2,3)43-34(42)41-16-6-9-31(41)33-38-20-29(40-33)23-12-10-22(11-13-23)25-14-15-26-17-27(19-36-28(26)18-25)30-21-37-32(39-30)24-7-4-5-8-24;1-22(2,3)30-21(29)28-14-8-9-19(28)20-26-15-18(27-20)16-10-12-17(13-11-16)25-31-23(4,5)24(6,7)32-25;1-21(2,3)29-20(27)24-8-4-5-17(24)19(26)28-12-18(25)14-9-13-6-7-15(22)10-16(13)23-11-14;18-14-6-5-12-7-13(9-19-15(12)8-14)16-10-20-17(21-16)11-3-1-2-4-11;1-15(17-2)12(16)9-5-8-3-4-10(13)6-11(8)14-7-9;12-5-11(15)8-3-7-1-2-9(13)4-10(7)14-6-8;1-7(14)9-4-8-2-3-10(12)5-11(8)13-6-9;11-8-2-1-6-3-7(10(13)14)5-12-9(6)4-8;1-5(2)6(8(10)11)4-7(9)12-3;1-3-4-2;;;;;;;/h11-16,19-25,34-37H,7-10,17-18H2,1-6H3,(H,45,47)(H,46,48)(H,49,55)(H,50,56);10-15,17-21,24,31H,4-9,16H2,1-3H3,(H,37,39)(H,38,40);10-13,15,19H,8-9,14H2,1-7H3,(H,26,27);6-7,9-11,17H,4-5,8,12H2,1-3H3;5-11H,1-4H2,(H,20,21);3-7H,1-2H3;1-4,6H,5H2;2-6H,1H3;1-5H,(H,13,14);5-6H,4H2,1-3H3,(H,10,11);3H,1-2H3;4*1H4;1H3;1H;/q;;;;;;;;;;;;;;;-1;;+2/p-1/t34-,35-,36-,37-;31-;19-;17-;;;;;;6-;;;;;;;;/m0000.....0......../s1.
What are the key properties of magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride?
magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride has a molecular weight of 4110.13 g/mol, XLogP of 41.19, 36 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-bromo-1-(7-bromoquinolin-3-yl)ethanone;7-bromo-3-(2-cyclopentyl-1H-imidazol-5-yl)quinoline;7-bromo-N-methoxy-N-methylquinoline-3-carboxamide;7-bromoquinoline-3-carboxylic acid;1-(7-bromoquinolin-3-yl)ethanone;2-O-[2-(7-bromoquinolin-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-[4-[3-(2-cyclopentyl-1H-imidazol-5-yl)quinolin-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;carbanide;methane;N-methoxymethanamine;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;chloride is sourced from PubChem (CID 159755828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).