2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol

C198H214N28O17 — CID 157084256

IUPAC2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cc1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H37N5O3.C31H34N4O4.C28H30N4O2.C28H29N3O3.C27H29N5O2.C27H28N2O2.C25H27N5O/c1-34-13-15-36(16-14-34)32(39)21-37-23-33-30-10-9-26(18-31(30)37)25-7-4-8-29(17-25)40-22-28(38)20-35-12-11-24-5-2-3-6-27(24)19-35;36-27(19-33-11-10-23-4-1-2-5-26(23)18-33)21-39-28-7-3-6-24(16-28)25-8-9-29-30(17-25)35(22-32-29)20-31(37)34-12-14-38-15-13-34;1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27;32-25(15-30-11-10-20-4-1-2-5-23(20)14-30)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)31(19-29-27)24-16-33-17-24;33-24(15-31-10-8-19-3-1-2-4-22(19)14-31)13-29-27-12-21(7-9-28-27)20-5-6-25-26(11-20)32(18-30-25)23-16-34-17-23;1-20-9-11-25-12-10-24(17-29(20)25)22-7-4-8-27(15-22)31-19-26(30)18-28-14-13-21-5-2-3-6-23(21)16-28;1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;1-9,16-17,22,27,36H,10-15,18-21H2;3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;1-9,12-13,19,24-25,32H,10-11,14-18H2;1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-12,15,17,26,30H,13-14,16,18-19H2,1H3;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;;;;;;22-/m......0/s1
InChIKeyADXGHEONQIZYPE-VXVCWYAMSA-N
MW3258.07 g/mol
LogP26.40
Rot. Bonds48

About 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol

2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol (PubChem CID 157084256) has the molecular formula C198H214N28O17 and a molecular weight of 3258.07 g/mol. Its IUPAC name is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol
PubChem CID157084256
Molecular FormulaC198H214N28O17
Molecular Weight3258.07 g/mol
Exact Mass3255.67
IUPAC Name2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol
SMILESCC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cc1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H37N5O3.C31H34N4O4.C28H30N4O2.C28H29N3O3.C27H29N5O2.C27H28N2O2.C25H27N5O/c1-34-13-15-36(16-14-34)32(39)21-37-23-33-30-10-9-26(18-31(30)37)25-7-4-8-29(17-25)40-22-28(38)20-35-12-11-24-5-2-3-6-27(24)19-35;36-27(19-33-11-10-23-4-1-2-5-26(23)18-33)21-39-28-7-3-6-24(16-28)25-8-9-29-30(17-25)35(22-32-29)20-31(37)34-12-14-38-15-13-34;1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27;32-25(15-30-11-10-20-4-1-2-5-23(20)14-30)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)31(19-29-27)24-16-33-17-24;33-24(15-31-10-8-19-3-1-2-4-22(19)14-31)13-29-27-12-21(7-9-28-27)20-5-6-25-26(11-20)32(18-30-25)23-16-34-17-23;1-20-9-11-25-12-10-24(17-29(20)25)22-7-4-8-27(15-22)31-19-26(30)18-28-14-13-21-5-2-3-6-23(21)16-28;1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;1-9,16-17,22,27,36H,10-15,18-21H2;3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;1-9,12-13,19,24-25,32H,10-11,14-18H2;1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-12,15,17,26,30H,13-14,16,18-19H2,1H3;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;;;;;;22-/m......0/s1
InChIKeyADXGHEONQIZYPE-VXVCWYAMSA-N
XLogP26.40
TPSA454.24 Ų
H-Bond Donors9
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003258.07
LogP ≤ 526.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1042

Analyze 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol with MolForge

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Related Compounds

1-[3-[2,4-bis(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrazin-2-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-methyl-3-pyridinyl)phenoxy]propan-2-ol;1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 158788602
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 158977421
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 159002133
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
CID 159793119
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 160189096
(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-2-methyl-4-oxobutanamide;(2R,3R)-N-[(1R)-1-[4-[3-(2-cyclohexylethoxy)phenyl]phenyl]ethyl]-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-hydroxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxobutanamide;(2R,3R)-4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(3-phenylmethoxyphenyl)ethyl]butanamide;(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[4-[2-(trifluoromethyl)benzimidazol-1-yl]cyclohexyl]methyl]butanamide
CID 161488740
1-[3-[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrazin-2-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylphenyl)phenoxy]propan-2-ol;1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 161732829
CID 162028614
CID 162028614
1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-ethylamino]propyl]-3-(4-tert-butylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-(2-aminophenoxy)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)-1-methylurea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-cyclohexylphenyl)urea
CID 157053713
1-[3-(3-benzylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)anilino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-quinolin-3-ylphenoxy)propan-2-ol;1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 157055384
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrazin-2-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylindazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(7-methylpyrrolo[2,3-d]pyrimidin-2-yl)phenoxy]propan-2-ol;1-[3-(3-methylbenzimidazol-5-yl)anilino]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 157061367
1-[4-[[6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-4-methylpiperidin-4-ol;5-N-[6-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)imidazo[1,2-a]pyrazin-8-yl]-2-N-methyl-2-N-propylpyridine-2,5-diamine;6-(3-methylbenzimidazol-5-yl)-N-(6-piperidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-8-amine;6-(1-methylindol-5-yl)-N-(6-piperidin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-8-amine
CID 157089584

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol (CID 157084256) is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol is CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cc1ccc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?
The InChIKey is ADXGHEONQIZYPE-VXVCWYAMSA-N. The full InChI is InChI=1S/C32H37N5O3.C31H34N4O4.C28H30N4O2.C28H29N3O3.C27H29N5O2.C27H28N2O2.C25H27N5O/c1-34-13-15-36(16-14-34)32(39)21-37-23-33-30-10-9-26(18-31(30)37)25-7-4-8-29(17-25)40-22-28(38)20-35-12-11-24-5-2-3-6-27(24)19-35;36-27(19-33-11-10-23-4-1-2-5-26(23)18-33)21-39-28-7-3-6-24(16-28)25-8-9-29-30(17-25)35(22-32-29)20-31(37)34-12-14-38-15-13-34;1-20(33)32(18-26(34)17-31-13-12-21-6-3-4-7-24(21)16-31)25-9-5-8-22(14-25)23-10-11-27-28(15-23)30(2)19-29-27;32-25(15-30-11-10-20-4-1-2-5-23(20)14-30)18-34-26-7-3-6-21(12-26)22-8-9-27-28(13-22)31(19-29-27)24-16-33-17-24;33-24(15-31-10-8-19-3-1-2-4-22(19)14-31)13-29-27-12-21(7-9-28-27)20-5-6-25-26(11-20)32(18-30-25)23-16-34-17-23;1-20-9-11-25-12-10-24(17-29(20)25)22-7-4-8-27(15-22)31-19-26(30)18-28-14-13-21-5-2-3-6-23(21)16-28;1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;1-9,16-17,22,27,36H,10-15,18-21H2;3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;1-9,12-13,19,24-25,32H,10-11,14-18H2;1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-12,15,17,26,30H,13-14,16,18-19H2,1H3;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;;;;;;22-/m......0/s1.
What are the key properties of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol?
2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol has a molecular weight of 3258.07 g/mol, XLogP of 26.40, 48 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-[3-(oxetan-3-yl)benzimidazol-5-yl]-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 157084256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).