4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine

C175H167F2N25O12 — CID 158135540

IUPAC4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)nccc4c3OC)cn2)C[C@@H]1C.C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC(F)F)cc2)C[C@H](C)O1.C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OCCN(C)C)cc2)C[C@H](C)O1.[C-]#[N+]c1ccc(-c2cccc3c([O-])c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)[n+](C)nc23)cc1.[C-]#[N+]c1ccc(-c2ccnc3c(OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2nccc3c(OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1
InChIInChI=1S/C32H34N4O2.C30H30N6O2.C29H25F2N3O2.3C28H26N4O2/c1-22-20-36(21-23(2)38-22)27-14-12-26(13-15-27)30-19-34-31-28(25-10-8-24(18-33)9-11-25)6-5-7-29(31)32(30)37-17-16-35(3)4;1-5-27(37)36-19(2)17-35(18-20(36)3)26-11-10-23(15-33-26)25-16-34-29-24(30(25)38-4)12-13-32-28(29)22-8-6-21(14-31)7-9-22;1-18-16-34(17-19(2)35-18)23-12-10-22(11-13-23)26-15-33-27-24(21-8-6-20(14-32)7-9-21)4-3-5-25(27)28(26)36-29(30)31;1-18-16-32(17-19(2)34-18)23-11-7-20(8-12-23)25-15-31-27-24(28(25)33-4)13-14-30-26(27)21-5-9-22(29-3)10-6-21;1-18-16-32(17-19(2)34-18)23-11-7-21(8-12-23)25-15-31-26-24(13-14-30-27(26)28(25)33-4)20-5-9-22(29-3)10-6-20;1-18-16-32(17-19(2)34-18)23-14-10-21(11-15-23)27-28(33)25-7-5-6-24(26(25)30-31(27)4)20-8-12-22(29-3)13-9-20/h5-15,19,22-23H,16-17,20-21H2,1-4H3;6-13,15-16,19-20H,5,17-18H2,1-4H3;3-13,15,18-19,29H,16-17H2,1-2H3;3*5-15,18-19H,16-17H2,1-2,4H3/t22-,23+;19-,20+;4*18-,19+
InChIKeyFTHLHSNRONCRPR-JJUGVPAXSA-N
MW2850.42 g/mol
LogP34.63
Rot. Bonds28

About 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine

4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine (PubChem CID 158135540) has the molecular formula C175H167F2N25O12 and a molecular weight of 2850.42 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine
PubChem CID158135540
Molecular FormulaC175H167F2N25O12
Molecular Weight2850.42 g/mol
Exact Mass2848.32
IUPAC Name4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)nccc4c3OC)cn2)C[C@@H]1C.C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC(F)F)cc2)C[C@H](C)O1.C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OCCN(C)C)cc2)C[C@H](C)O1.[C-]#[N+]c1ccc(-c2cccc3c([O-])c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)[n+](C)nc23)cc1.[C-]#[N+]c1ccc(-c2ccnc3c(OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2nccc3c(OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1
InChIInChI=1S/C32H34N4O2.C30H30N6O2.C29H25F2N3O2.3C28H26N4O2/c1-22-20-36(21-23(2)38-22)27-14-12-26(13-15-27)30-19-34-31-28(25-10-8-24(18-33)9-11-25)6-5-7-29(31)32(30)37-17-16-35(3)4;1-5-27(37)36-19(2)17-35(18-20(36)3)26-11-10-23(15-33-26)25-16-34-29-24(30(25)38-4)12-13-32-28(29)22-8-6-21(14-31)7-9-22;1-18-16-34(17-19(2)35-18)23-12-10-22(11-13-23)26-15-33-27-24(21-8-6-20(14-32)7-9-21)4-3-5-25(27)28(26)36-29(30)31;1-18-16-32(17-19(2)34-18)23-11-7-20(8-12-23)25-15-31-27-24(28(25)33-4)13-14-30-26(27)21-5-9-22(29-3)10-6-21;1-18-16-32(17-19(2)34-18)23-11-7-21(8-12-23)25-15-31-26-24(13-14-30-27(26)28(25)33-4)20-5-9-22(29-3)10-6-20;1-18-16-32(17-19(2)34-18)23-14-10-21(11-15-23)27-28(33)25-7-5-6-24(26(25)30-31(27)4)20-8-12-22(29-3)13-9-20/h5-15,19,22-23H,16-17,20-21H2,1-4H3;6-13,15-16,19-20H,5,17-18H2,1-4H3;3-13,15,18-19,29H,16-17H2,1-2H3;3*5-15,18-19H,16-17H2,1-2,4H3/t22-,23+;19-,20+;4*18-,19+
InChIKeyFTHLHSNRONCRPR-JJUGVPAXSA-N
XLogP34.63
TPSA375.58 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms214
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002850.42
LogP ≤ 534.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine with MolForge

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Related Compounds

4-[3-[6-[3,5-Dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407356
4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407360
4-[3-[6-[(3S)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407534
4-[3-[6-[(3S,5R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517831
4-[3-[6-[4-(2,2-Difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517836
4-[3-[6-[(3S,5R)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518199
4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 134401902
4-[3-[6-[(3R)-3,5-dimethyl-4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]pyridin-3-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 139470890
4-[4-Cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile;4-[3-[4-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[5-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;2-[5-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol;2-[6-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 157386839
4-[3-(4-Acetylpiperazin-1-yl)-4-methoxyquinolin-8-yl]benzonitrile;2-[6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]-2-methylpiperazin-1-yl]-3-pyridinyl]propan-2-ol;3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-8-(4-isocyanophenyl)-4-methoxyquinoline;4-[3-[4-(3-hydroxy-3-methylbutanoyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;1-[4-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol
CID 157770606
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
4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-methylpiperazin-2-ol;4-[4-cyclopropyl-8-(4-isocyanophenyl)quinolin-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-2-one;4-[3-[4-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)piperidin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile;4-[3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-4-methoxyquinolin-8-yl]benzonitrile;(2S,6R)-4-[(3S,4R)-3-fluoro-1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholine;4-[1-[8-(4-isocyanophenyl)-4-methoxyquinolin-3-yl]piperidin-4-yl]-2,6-dimethylmorpholin-3-one
CID 158732676

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine (CID 158135540) is 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine is CCC(=O)N1[C@H](C)CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)nccc4c3OC)cn2)C[C@@H]1C.C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OC(F)F)cc2)C[C@H](C)O1.C[C@@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3OCCN(C)C)cc2)C[C@H](C)O1.[C-]#[N+]c1ccc(-c2cccc3c([O-])c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)[n+](C)nc23)cc1.[C-]#[N+]c1ccc(-c2ccnc3c(OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1.[C-]#[N+]c1ccc(-c2nccc3c(OC)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4)cnc23)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine?
The InChIKey is FTHLHSNRONCRPR-JJUGVPAXSA-N. The full InChI is InChI=1S/C32H34N4O2.C30H30N6O2.C29H25F2N3O2.3C28H26N4O2/c1-22-20-36(21-23(2)38-22)27-14-12-26(13-15-27)30-19-34-31-28(25-10-8-24(18-33)9-11-25)6-5-7-29(31)32(30)37-17-16-35(3)4;1-5-27(37)36-19(2)17-35(18-20(36)3)26-11-10-23(15-33-26)25-16-34-29-24(30(25)38-4)12-13-32-28(29)22-8-6-21(14-31)7-9-22;1-18-16-34(17-19(2)35-18)23-12-10-22(11-13-23)26-15-33-27-24(21-8-6-20(14-32)7-9-21)4-3-5-25(27)28(26)36-29(30)31;1-18-16-32(17-19(2)34-18)23-11-7-20(8-12-23)25-15-31-27-24(28(25)33-4)13-14-30-26(27)21-5-9-22(29-3)10-6-21;1-18-16-32(17-19(2)34-18)23-11-7-21(8-12-23)25-15-31-26-24(13-14-30-27(26)28(25)33-4)20-5-9-22(29-3)10-6-20;1-18-16-32(17-19(2)34-18)23-14-10-21(11-15-23)27-28(33)25-7-5-6-24(26(25)30-31(27)4)20-8-12-22(29-3)13-9-20/h5-15,19,22-23H,16-17,20-21H2,1-4H3;6-13,15-16,19-20H,5,17-18H2,1-4H3;3-13,15,18-19,29H,16-17H2,1-2H3;3*5-15,18-19H,16-17H2,1-2,4H3/t22-,23+;19-,20+;4*18-,19+.
What are the key properties of 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine?
4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine has a molecular weight of 2850.42 g/mol, XLogP of 34.63, 28 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;4-[4-[2-(dimethylamino)ethoxy]-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]quinolin-8-yl]benzonitrile;3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)-2-methylcinnolin-2-ium-4-olate;4-[3-[6-[(3S,5R)-3,5-dimethyl-4-propanoylpiperazin-1-yl]-3-pyridinyl]-4-methoxy-1,7-naphthyridin-8-yl]benzonitrile;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,5-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine;(2R,6S)-4-[4-[8-(4-isocyanophenyl)-4-methoxy-1,7-naphthyridin-3-yl]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 158135540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).