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

C182H200N32O14 — CID 159672472

IUPAC2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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.Cn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21.Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(Cc1ccn[nH]1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H37N5O3.C28H30N4O2.C28H29N3O3.C25H27N5O.2C23H26N6O.C23H25N3O3/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;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;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;1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29;1-28-15-25-20-7-6-17(10-22(20)28)21-11-23(27-26-21)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29;27-21(15-26-11-9-17-4-1-2-5-19(17)14-26)16-29-22-7-3-6-18(12-22)23(28)13-20-8-10-24-25-20/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;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;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27);2*2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27);1-8,10,12,21,27H,9,11,13-16H2,(H,24,25)/t;;;22-;;;/m...0.../s1
InChIKeyMUECRJBXFCIZEB-LSJPVPGNSA-N
MW3059.81 g/mol
LogP23.05
Rot. Bonds47

About 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 159672472) has the molecular formula C182H200N32O14 and a molecular weight of 3059.81 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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
PubChem CID159672472
Molecular FormulaC182H200N32O14
Molecular Weight3059.81 g/mol
Exact Mass3057.59
IUPAC Name2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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.Cn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21.Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(Cc1ccn[nH]1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.OC(COc1cccc(-c2ccc3ncn(C4COC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H37N5O3.C28H30N4O2.C28H29N3O3.C25H27N5O.2C23H26N6O.C23H25N3O3/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;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;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;1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29;1-28-15-25-20-7-6-17(10-22(20)28)21-11-23(27-26-21)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29;27-21(15-26-11-9-17-4-1-2-5-19(17)14-26)16-29-22-7-3-6-18(12-22)23(28)13-20-8-10-24-25-20/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;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;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27);2*2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27);1-8,10,12,21,27H,9,11,13-16H2,(H,24,25)/t;;;22-;;;/m...0.../s1
InChIKeyMUECRJBXFCIZEB-LSJPVPGNSA-N
XLogP23.05
TPSA504.08 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds47
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003059.81
LogP ≤ 523.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

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

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Related Compounds

1-[7-[5-[[2-[2-[3-ethoxy-4-[4-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperazin-1-yl]phenyl]-4-pyridinyl]ethylamino]methyl]-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 143573582
4-[7-[[4-[[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1H-benzimidazol-2-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(7,8-dihydro-5H-1,6-naphthyridin-6-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-[(1-methylbenzimidazol-2-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[2-(morpholin-4-ylmethyl)imidazo[1,2-a]pyridin-6-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157487597
5-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-1,7-naphthyridin-6-yl]-N-methylpyridine-2-carboxamide;1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;N-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 158047772
2,6-difluoro-N-[5-[6-[(4-methylpiperidin-1-yl)methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2,6-difluoro-N-[5-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;N-[5-[6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2,6-difluorobenzamide;1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide;2,4,6-trifluoro-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
CID 158953388
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
CID 158978811
CID 158978811
1-[7-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethane-1,2-dione;1-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione;1-[4-methoxy-7-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 159592575
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
5-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3,4-dihydro-2H-1,7-naphthyridin-6-yl]-N-methylpyridine-2-carboxamide;1-[3-[6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-ium-5-yl]ethanone;N-methyl-3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-[7-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 160111127
1-[3-[2-chloro-5-(1,1-difluoroethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N,1-dimethylimidazole-4-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methylfuran-2-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-methylpyrrole-2-carboxamide;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-N-methyl-3H-pyrrole-5-carboxamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-3-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)phenoxy]propan-2-ol
CID 160962252
CID 160969474
CID 160969474
(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875435

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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (CID 159672472) is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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.Cn1cnc2cc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)ccc21.Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)n[nH]3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.O=C(Cc1ccn[nH]1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The InChIKey is MUECRJBXFCIZEB-LSJPVPGNSA-N. The full InChI is InChI=1S/C32H37N5O3.C28H30N4O2.C28H29N3O3.C25H27N5O.2C23H26N6O.C23H25N3O3/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;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;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;1-28-15-25-21-10-17(6-7-22(21)28)20-11-23(27-26-20)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29;1-28-15-25-20-7-6-17(10-22(20)28)21-11-23(27-26-21)24-12-19(30)14-29-9-8-16-4-2-3-5-18(16)13-29;27-21(15-26-11-9-17-4-1-2-5-19(17)14-26)16-29-22-7-3-6-18(12-22)23(28)13-20-8-10-24-25-20/h2-10,17-18,23,28,38H,11-16,19-22H2,1H3;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;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27);2*2-7,10-11,15,19,30H,8-9,12-14H2,1H3,(H2,24,26,27);1-8,10,12,21,27H,9,11,13-16H2,(H,24,25)/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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 3059.81 g/mol, XLogP of 23.05, 47 rotatable bonds, 13 hydrogen bond donors, and 41 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;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-(1H-pyrazol-5-yl)ethanone;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-[3-(3-methylbenzimidazol-5-yl)phenyl]acetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol;(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-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159672472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).