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

C223H210F3N35O17S — CID 162069161

IUPAC3-[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
SMILESCOc1c(-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)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.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5CC(C)N(C(C)=O)C(C(C)(C)O)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)CO)[C@@H](C)C5)nc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(S(C)(=O)=O)[C@@H](C)C5)nc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1
InChIInChI=1S/C35H31N5O2.C33H30N6O2.2C33H34N4O3.C30H23F3N6O.C30H29N5O3.C29H29N5O3S/c1-23-21-39(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(20-30(33(3,4)39)37(21)22(2)38)26-16-12-24(13-17-26)29-18-35-31-27(8-7-9-28(31)32(29)40-6)23-10-14-25(34-5)15-11-23;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;1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19;1-19-16-34(17-20(2)35(19)28(37)18-36)27-13-10-22(14-32-27)26-15-33-29-24(6-5-7-25(29)30(26)38-4)21-8-11-23(31-3)12-9-21;1-19-17-33(18-20(2)34(19)38(5,35)36)27-14-11-22(15-31-27)26-16-32-28-24(7-6-8-25(28)29(26)37-4)21-9-12-23(30-3)13-10-21/h4-18,20,23-24H,21-22H2,1-3H3;4-16,18,21-22H,19-20H2,1-3H3,(H,35,36);7-18,21,30,39H,19-20H2,1-4,6H3;6-16,18,21-22,39H,19-20H2,1-5H3;4-15,18H,16-17H2,1,3H3;5-15,19-20,36H,16-18H2,1-2,4H3;6-16,19-20H,17-18H2,1-2,4-5H3/t23-,24+;21-,22+;;21-,22+;;2*19-,20+
InChIKeyZAVPKZXZKDVILU-ZIXLEAJPSA-N
MW3741.42 g/mol
LogP42.11
Rot. Bonds34

About 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

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 (PubChem CID 162069161) has the molecular formula C223H210F3N35O17S and a molecular weight of 3741.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162069161
Molecular FormulaC223H210F3N35O17S
Molecular Weight3741.42 g/mol
Exact Mass3738.63
IUPAC Name3-[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
SMILESCOc1c(-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)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.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5CC(C)N(C(C)=O)C(C(C)(C)O)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)CO)[C@@H](C)C5)nc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(S(C)(=O)=O)[C@@H](C)C5)nc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1
InChIInChI=1S/C35H31N5O2.C33H30N6O2.2C33H34N4O3.C30H23F3N6O.C30H29N5O3.C29H29N5O3S/c1-23-21-39(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(20-30(33(3,4)39)37(21)22(2)38)26-16-12-24(13-17-26)29-18-35-31-27(8-7-9-28(31)32(29)40-6)23-10-14-25(34-5)15-11-23;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;1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19;1-19-16-34(17-20(2)35(19)28(37)18-36)27-13-10-22(14-32-27)26-15-33-29-24(6-5-7-25(29)30(26)38-4)21-8-11-23(31-3)12-9-21;1-19-17-33(18-20(2)34(19)38(5,35)36)27-14-11-22(15-31-27)26-16-32-28-24(7-6-8-25(28)29(26)37-4)21-9-12-23(30-3)13-10-21/h4-18,20,23-24H,21-22H2,1-3H3;4-16,18,21-22H,19-20H2,1-3H3,(H,35,36);7-18,21,30,39H,19-20H2,1-4,6H3;6-16,18,21-22,39H,19-20H2,1-5H3;4-15,18H,16-17H2,1,3H3;5-15,19-20,36H,16-18H2,1-2,4H3;6-16,19-20H,17-18H2,1-2,4-5H3/t23-,24+;21-,22+;;21-,22+;;2*19-,20+
InChIKeyZAVPKZXZKDVILU-ZIXLEAJPSA-N
XLogP42.11
TPSA564.01 Ų
H-Bond Donors4
H-Bond Acceptors41
Rotatable Bonds34
Heavy Atoms279
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003741.42
LogP ≤ 542.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1041

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline;2-fluoro-1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;2-hydroxy-1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]ethanone;1-[2-(2-hydroxypropan-2-yl)-4-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-6-methylpiperazin-1-yl]ethanone;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;2-[(2S,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-6-methylmorpholin-2-yl]propan-2-ol
CID 160500371
8-(4-cyanophenyl)-4-cyclopropyl-N-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]quinoline-3-carboxamide;4-cyclopropyl-N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-isocyanophenyl)quinoline-3-carboxamide;cyclopropyl-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-1-yl]methanone;N-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-8-(4-isocyanophenyl)-4-methoxyquinoline-3-carboxamide;8-(4-isocyanophenyl)-4-methoxy-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]quinoline;4-[4-methoxy-3-(4-propan-2-ylsulfonylpiperazin-1-yl)quinolin-8-yl]benzonitrile
CID 161561022
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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)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.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5CC(C)N(C(C)=O)C(C(C)(C)O)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)CO)[C@@H](C)C5)nc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(S(C)(=O)=O)[C@@H](C)C5)nc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5Cc6nnc(C(F)(F)F)n6C(C)C5)cc4)cnc23)cc1.
What is the InChIKey of 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?
The InChIKey is ZAVPKZXZKDVILU-ZIXLEAJPSA-N. The full InChI is InChI=1S/C35H31N5O2.C33H30N6O2.2C33H34N4O3.C30H23F3N6O.C30H29N5O3.C29H29N5O3S/c1-23-21-39(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(20-30(33(3,4)39)37(21)22(2)38)26-16-12-24(13-17-26)29-18-35-31-27(8-7-9-28(31)32(29)40-6)23-10-14-25(34-5)15-11-23;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;1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-13-9-20(10-14-22)25-15-35-27-23(5-4-6-24(27)28(25)40-3)19-7-11-21(34-2)12-8-19;1-19-16-34(17-20(2)35(19)28(37)18-36)27-13-10-22(14-32-27)26-15-33-29-24(6-5-7-25(29)30(26)38-4)21-8-11-23(31-3)12-9-21;1-19-17-33(18-20(2)34(19)38(5,35)36)27-14-11-22(15-31-27)26-16-32-28-24(7-6-8-25(28)29(26)37-4)21-9-12-23(30-3)13-10-21/h4-18,20,23-24H,21-22H2,1-3H3;4-16,18,21-22H,19-20H2,1-3H3,(H,35,36);7-18,21,30,39H,19-20H2,1-4,6H3;6-16,18,21-22,39H,19-20H2,1-5H3;4-15,18H,16-17H2,1,3H3;5-15,19-20,36H,16-18H2,1-2,4H3;6-16,19-20H,17-18H2,1-2,4-5H3/t23-,24+;21-,22+;;21-,22+;;2*19-,20+.
What are the key properties of 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?
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 has a molecular weight of 3741.42 g/mol, XLogP of 42.11, 34 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162069161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).