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

C184H176F4N28O15S — CID 160500371

IUPAC3-[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
SMILES[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(C)(C)O)O[C@@H](C)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)C(C)F)[C@@H](C)C5)nc4)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/C33H34N4O3.C31H30FN5O2.C31H31N3O3.C30H23F3N6O.C30H29N5O3.C29H29N5O3S/c1-21-19-36(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;1-19-17-36(18-20(2)37(19)31(38)21(3)32)28-14-11-23(15-34-28)27-16-35-29-25(7-6-8-26(29)30(27)39-5)22-9-12-24(33-4)13-10-22;1-20-18-34(19-28(37-20)31(2,3)35)24-15-11-22(12-16-24)27-17-33-29-25(7-6-8-26(29)30(27)36-5)21-9-13-23(32-4)14-10-21;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/h7-18,21,30,39H,19-20H2,1-4,6H3;6-16,19-21H,17-18H2,1-3,5H3;6-17,20,28,35H,18-19H2,1-3,5H3;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/t;19-,20+,21?;20-,28-;;2*19-,20+/m..0.../s1
InChIKeyQRRZMEZJVGWSMV-QZIXWCKHSA-N
MW3127.67 g/mol
LogP36.77
Rot. Bonds29

About 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

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 (PubChem CID 160500371) has the molecular formula C184H176F4N28O15S and a molecular weight of 3127.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID160500371
Molecular FormulaC184H176F4N28O15S
Molecular Weight3127.67 g/mol
Exact Mass3125.35
IUPAC Name3-[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
SMILES[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(C)(C)O)O[C@@H](C)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)C(C)F)[C@@H](C)C5)nc4)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/C33H34N4O3.C31H30FN5O2.C31H31N3O3.C30H23F3N6O.C30H29N5O3.C29H29N5O3S/c1-21-19-36(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;1-19-17-36(18-20(2)37(19)31(38)21(3)32)28-14-11-23(15-34-28)27-16-35-29-25(7-6-8-26(29)30(27)39-5)22-9-12-24(33-4)13-10-22;1-20-18-34(19-28(37-20)31(2,3)35)24-15-11-22(12-16-24)27-17-33-29-25(7-6-8-26(29)30(27)36-5)21-9-13-23(32-4)14-10-21;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/h7-18,21,30,39H,19-20H2,1-4,6H3;6-16,19-21H,17-18H2,1-3,5H3;6-17,20,28,35H,18-19H2,1-3,5H3;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/t;19-,20+,21?;20-,28-;;2*19-,20+/m..0.../s1
InChIKeyQRRZMEZJVGWSMV-QZIXWCKHSA-N
XLogP36.77
TPSA415.93 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003127.67
LogP ≤ 536.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Analyze 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 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-[(3S,5R)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile;2-fluoro-1-[(2S,6R)-4-[5-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazin-1-yl]propan-1-one;4-[3-[6-[(3S,5R)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-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;2-[(2S,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]phenyl]-6-methylmorpholin-2-yl]propan-2-ol;methyl (2S,6R)-4-[5-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]-2-pyridinyl]-2,6-dimethylpiperazine-1-carboxylate
CID 158431207
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

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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [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(C)(C)O)O[C@@H](C)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(OC)c(-c4ccc(N5C[C@@H](C)N(C(=O)C(C)F)[C@@H](C)C5)nc4)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;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?
The InChIKey is QRRZMEZJVGWSMV-QZIXWCKHSA-N. The full InChI is InChI=1S/C33H34N4O3.C31H30FN5O2.C31H31N3O3.C30H23F3N6O.C30H29N5O3.C29H29N5O3S/c1-21-19-36(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;1-19-17-36(18-20(2)37(19)31(38)21(3)32)28-14-11-23(15-34-28)27-16-35-29-25(7-6-8-26(29)30(27)39-5)22-9-12-24(33-4)13-10-22;1-20-18-34(19-28(37-20)31(2,3)35)24-15-11-22(12-16-24)27-17-33-29-25(7-6-8-26(29)30(27)36-5)21-9-13-23(32-4)14-10-21;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/h7-18,21,30,39H,19-20H2,1-4,6H3;6-16,19-21H,17-18H2,1-3,5H3;6-17,20,28,35H,18-19H2,1-3,5H3;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/t;19-,20+,21?;20-,28-;;2*19-,20+/m..0.../s1.
What are the key properties of 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?
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 has a molecular weight of 3127.67 g/mol, XLogP of 36.77, 29 rotatable bonds, 3 hydrogen bond donors, and 33 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;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 is sourced from PubChem (CID 160500371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).