4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

C233H223N31O18 — CID 157217414

IUPAC4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.CCOC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.COC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)(C)O)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ccccc4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ccccn4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ncc[nH]4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C36H32N4O2.C35H31N5O2.C33H30N6O2.2C33H34N4O3.C32H32N4O3.C31H30N4O3/c1-24-22-39(23-25(2)40(24)36(41)29-8-5-4-6-9-29)30-18-16-28(17-19-30)33-21-38-34-31(10-7-11-32(34)35(33)42-3)27-14-12-26(20-37)13-15-27;1-23-21-39(22-24(2)40(23)35(41)32-9-4-5-18-37-32)28-16-14-27(15-17-28)31-20-38-33-29(7-6-8-30(33)34(31)42-3)26-12-10-25(19-36)11-13-26;1-21-19-38(20-22(2)39(21)33(40)32-35-15-16-36-32)26-13-11-25(12-14-26)29-18-37-30-27(5-4-6-28(30)31(29)41-3)24-9-7-23(17-34)8-10-24;1-21-19-36(20-22(2)37(21)32(38)33(3,4)39)26-15-13-25(14-16-26)29-18-35-30-27(7-6-8-28(30)31(29)40-5)24-11-9-23(17-34)10-12-24;1-5-17-40-33(38)37-22(2)20-36(21-23(37)3)27-15-13-26(14-16-27)30-19-35-31-28(7-6-8-29(31)32(30)39-4)25-11-9-24(18-34)10-12-25;1-5-39-32(37)36-21(2)19-35(20-22(36)3)26-15-13-25(14-16-26)29-18-34-30-27(7-6-8-28(30)31(29)38-4)24-11-9-23(17-33)10-12-24;1-20-18-34(19-21(2)35(20)31(36)38-4)25-14-12-24(13-15-25)28-17-33-29-26(6-5-7-27(29)30(28)37-3)23-10-8-22(16-32)9-11-23/h4-19,21,24-25H,22-23H2,1-3H3;4-18,20,23-24H,21-22H2,1-3H3;4-16,18,21-22H,19-20H2,1-3H3,(H,35,36);6-16,18,21-22,39H,19-20H2,1-5H3;6-16,19,22-23H,5,17,20-21H2,1-4H3;6-16,18,21-22H,5,19-20H2,1-4H3;5-15,17,20-21H,18-19H2,1-4H3/t24-,25+;23-,24+;2*21-,22+;22-,23+;21-,22+;20-,21+
InChIKeyASORZWHNDWHRBB-OHUCECMTSA-N
MW3745.55 g/mol
LogP44.84
Rot. Bonds35

About 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate

4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 157217414) has the molecular formula C233H223N31O18 and a molecular weight of 3745.55 g/mol. Its IUPAC name is 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID157217414
Molecular FormulaC233H223N31O18
Molecular Weight3745.55 g/mol
Exact Mass3742.75
IUPAC Name4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCCCOC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.CCOC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.COC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)(C)O)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ccccc4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ccccn4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ncc[nH]4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C36H32N4O2.C35H31N5O2.C33H30N6O2.2C33H34N4O3.C32H32N4O3.C31H30N4O3/c1-24-22-39(23-25(2)40(24)36(41)29-8-5-4-6-9-29)30-18-16-28(17-19-30)33-21-38-34-31(10-7-11-32(34)35(33)42-3)27-14-12-26(20-37)13-15-27;1-23-21-39(22-24(2)40(23)35(41)32-9-4-5-18-37-32)28-16-14-27(15-17-28)31-20-38-33-29(7-6-8-30(33)34(31)42-3)26-12-10-25(19-36)11-13-26;1-21-19-38(20-22(2)39(21)33(40)32-35-15-16-36-32)26-13-11-25(12-14-26)29-18-37-30-27(5-4-6-28(30)31(29)41-3)24-9-7-23(17-34)8-10-24;1-21-19-36(20-22(2)37(21)32(38)33(3,4)39)26-15-13-25(14-16-26)29-18-35-30-27(7-6-8-28(30)31(29)40-5)24-11-9-23(17-34)10-12-24;1-5-17-40-33(38)37-22(2)20-36(21-23(37)3)27-15-13-26(14-16-27)30-19-35-31-28(7-6-8-29(31)32(30)39-4)25-11-9-24(18-34)10-12-25;1-5-39-32(37)36-21(2)19-35(20-22(36)3)26-15-13-25(14-16-26)29-18-34-30-27(7-6-8-28(30)31(29)38-4)24-11-9-23(17-33)10-12-24;1-20-18-34(19-21(2)35(20)31(36)38-4)25-14-12-24(13-15-25)28-17-33-29-26(6-5-7-27(29)30(28)37-3)23-10-8-22(16-32)9-11-23/h4-19,21,24-25H,22-23H2,1-3H3;4-18,20,23-24H,21-22H2,1-3H3;4-16,18,21-22H,19-20H2,1-3H3,(H,35,36);6-16,18,21-22,39H,19-20H2,1-5H3;6-16,19,22-23H,5,17,20-21H2,1-4H3;6-16,18,21-22H,5,19-20H2,1-4H3;5-15,17,20-21H,18-19H2,1-4H3/t24-,25+;23-,24+;2*21-,22+;22-,23+;21-,22+;20-,21+
InChIKeyASORZWHNDWHRBB-OHUCECMTSA-N
XLogP44.84
TPSA575.71 Ų
H-Bond Donors2
H-Bond Acceptors41
Rotatable Bonds35
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003745.55
LogP ≤ 544.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1041

Analyze 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[6-[(3S,5R)-4-(2-aminoacetyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[6-[(3S,5R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[6-[(3S,5R)-4-(2-hydroxypropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[5-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazine-1-carboxylate
CID 159616547
3-[6-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;2-hydroxy-1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;1-[2-(2-hydroxypropan-2-yl)-4-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-6-methylpiperazin-1-yl]ethanone;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;8-(4-isocyanophenyl)-4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinoline
CID 162069161
4-[3-[4-[(3R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407291
4-[3-[4-[(3S)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407352
4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517968
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;1-O-tert-butyl 2-O-[2-(2-methoxyquinolin-3-yl)-2-oxoethyl] 4-(phenylmethoxycarbonylamino)piperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl 4-aminopiperidine-1,2-dicarboxylate;2-hydroxy-1-(2-methoxyquinolin-3-yl)ethanone;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidine-2-carboxylic acid
CID 161017624
tert-butyl 4-hydroxypiperidine-1-carboxylate;piperidin-4-yl 5-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]pyridine-2-carboxylate
CID 161029340

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 157217414) is 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is CCCOC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.CCOC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.COC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC)cc2)C[C@@H]1C.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)(C)O)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ccccc4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ccccn4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)c4ncc[nH]4)[C@@H](C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is ASORZWHNDWHRBB-OHUCECMTSA-N. The full InChI is InChI=1S/C36H32N4O2.C35H31N5O2.C33H30N6O2.2C33H34N4O3.C32H32N4O3.C31H30N4O3/c1-24-22-39(23-25(2)40(24)36(41)29-8-5-4-6-9-29)30-18-16-28(17-19-30)33-21-38-34-31(10-7-11-32(34)35(33)42-3)27-14-12-26(20-37)13-15-27;1-23-21-39(22-24(2)40(23)35(41)32-9-4-5-18-37-32)28-16-14-27(15-17-28)31-20-38-33-29(7-6-8-30(33)34(31)42-3)26-12-10-25(19-36)11-13-26;1-21-19-38(20-22(2)39(21)33(40)32-35-15-16-36-32)26-13-11-25(12-14-26)29-18-37-30-27(5-4-6-28(30)31(29)41-3)24-9-7-23(17-34)8-10-24;1-21-19-36(20-22(2)37(21)32(38)33(3,4)39)26-15-13-25(14-16-26)29-18-35-30-27(7-6-8-28(30)31(29)40-5)24-11-9-23(17-34)10-12-24;1-5-17-40-33(38)37-22(2)20-36(21-23(37)3)27-15-13-26(14-16-27)30-19-35-31-28(7-6-8-29(31)32(30)39-4)25-11-9-24(18-34)10-12-25;1-5-39-32(37)36-21(2)19-35(20-22(36)3)26-15-13-25(14-16-26)29-18-34-30-27(7-6-8-28(30)31(29)38-4)24-11-9-23(17-33)10-12-24;1-20-18-34(19-21(2)35(20)31(36)38-4)25-14-12-24(13-15-25)28-17-33-29-26(6-5-7-27(29)30(28)37-3)23-10-8-22(16-32)9-11-23/h4-19,21,24-25H,22-23H2,1-3H3;4-18,20,23-24H,21-22H2,1-3H3;4-16,18,21-22H,19-20H2,1-3H3,(H,35,36);6-16,18,21-22,39H,19-20H2,1-5H3;6-16,19,22-23H,5,17,20-21H2,1-4H3;6-16,18,21-22H,5,19-20H2,1-4H3;5-15,17,20-21H,18-19H2,1-4H3/t24-,25+;23-,24+;2*21-,22+;22-,23+;21-,22+;20-,21+.
What are the key properties of 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate?
4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 3745.55 g/mol, XLogP of 44.84, 35 rotatable bonds, 2 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3S,5R)-4-benzoyl-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-3,5-dimethyl-4-(pyridine-2-carbonyl)piperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;ethyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;4-[3-[4-[(3S,5R)-4-(2-hydroxy-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(3S,5R)-4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile;methyl (2R,6S)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate;propyl (2S,6R)-4-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 157217414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).