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

C136H146F2N22O9 — CID 158977421

IUPAC1-(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
SMILESCC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C32H37N5O3.C28H30N4O2.C26H25F2N3O2.2C25H27N5O/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;1-30-17-29-24-10-9-19(12-25(24)30)18-6-4-7-22(11-18)33-15-21(32)14-31-13-20-5-2-3-8-23(20)26(27,28)16-31;2*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;3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;2-12,17,21,32H,13-16H2,1H3;2*2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;;;2*22-/m...10/s1
InChIKeyJOOKMCBGHIRRMR-HWASWFDWSA-N
MW2270.80 g/mol
LogP18.81
Rot. Bonds32

About 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-(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 (PubChem CID 158977421) has the molecular formula C136H146F2N22O9 and a molecular weight of 2270.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158977421
Molecular FormulaC136H146F2N22O9
Molecular Weight2270.80 g/mol
Exact Mass2269.16
IUPAC Name1-(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
SMILESCC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C32H37N5O3.C28H30N4O2.C26H25F2N3O2.2C25H27N5O/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;1-30-17-29-24-10-9-19(12-25(24)30)18-6-4-7-22(11-18)33-15-21(32)14-31-13-20-5-2-3-8-23(20)26(27,28)16-31;2*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;3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;2-12,17,21,32H,13-16H2,1H3;2*2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;;;2*22-/m...10/s1
InChIKeyJOOKMCBGHIRRMR-HWASWFDWSA-N
XLogP18.81
TPSA318.61 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds32
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.80
LogP ≤ 518.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze 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 with MolForge

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Related Compounds

2-(benzimidazol-1-yl)-7-[(5S)-5-[5-(6-fluorobenzimidazol-1-yl)-2-oxo-1H-imidazo[4,5-b]pyridin-3-yl]-5-methyl-7,8-dihydro-6H-quinolin-7-yl]-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)purin-8-one
CID 143306686
7-(4-Tert-butylphenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridine;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-4-ylimidazo[1,2-a]pyridine;4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-7-(trifluoromethyl)quinoline;7-(4-phenoxyphenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridine;7-(4-propan-2-yloxyphenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridine
CID 157082291
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 158031608
1-[3-[7-[3-(1-Acetylpiperidin-4-yl)oxyphenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(3-piperidin-4-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 158323766
5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;5-[2-methyl-4-(trifluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-1,3-benzoxazol-2-one;3-(2-pyrazin-2-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(2-pyrazin-2-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2-pyridin-3-ylethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 158411468
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;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 159002133
3-(3,8-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-ylamino)-N-methylbenzamide;N-methyl-3-[methyl-[1-methyl-6-phenyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[methyl-[1-methyl-5-pyridin-3-yl-6-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[methyl-[1-methyl-6-pyridin-3-yl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[[1-methyl-6-phenyl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[[1-methyl-5-pyridin-3-yl-6-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide;N-methyl-3-[[1-methyl-6-pyridin-3-yl-5-(trifluoromethyl)benzimidazol-2-yl]amino]benzamide
CID 159409798
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
(1S,5R)-N-[[5-(1,1-difluoroethyl)-1-methylbenzimidazol-2-yl]methyl]-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;[3-[4-(1,1-difluoroethyl)phenoxy]pyrrolidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[4-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[3-[3-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[4-[3-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone;[(3S)-3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methyl]pyrrolidin-1-yl]-[(1R,5S)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanone
CID 160124193
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
2-N-[4-(difluoromethoxy)phenyl]-6-(2-methylimidazo[4,5-b]pyridin-1-yl)-1,3,5-triazine-2,4-diamine;6-(6-fluoro-2-methylimidazo[4,5-b]pyridin-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;2-N-isoquinolin-3-yl-6-(2-methylbenzimidazol-1-yl)-1,3,5-triazine-2,4-diamine;2-[[4-(2-methylbenzimidazol-1-yl)-6-(quinolin-3-ylamino)-1,3,5-triazin-2-yl]amino]ethanol
CID 160869591

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(CC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccc3ncn(C)c3c2)c1.CN1CCN(C(=O)Cn2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of 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?
The InChIKey is JOOKMCBGHIRRMR-HWASWFDWSA-N. The full InChI is InChI=1S/C32H37N5O3.C28H30N4O2.C26H25F2N3O2.2C25H27N5O/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;1-30-17-29-24-10-9-19(12-25(24)30)18-6-4-7-22(11-18)33-15-21(32)14-31-13-20-5-2-3-8-23(20)26(27,28)16-31;2*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;3-11,14-15,19,26,34H,12-13,16-18H2,1-2H3;2-12,17,21,32H,13-16H2,1H3;2*2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;;;2*22-/m...10/s1.
What are the key properties of 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-(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 has a molecular weight of 2270.80 g/mol, XLogP of 18.81, 32 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158977421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).