1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)

C161H174N26O9 — CID 157267917

IUPAC1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)
SMILESCC(=O)N1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.OC(CNc1cc(-c2ccc3ncn(C4CCC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H36N4O3.C28H31N5O.2C26H28N4O.C25H25N3O2.C24H26N6O/c1-23(37)35-15-12-28(13-16-35)36-22-33-31-10-9-26(18-32(31)36)25-7-4-8-30(17-25)39-21-29(38)20-34-14-11-24-5-2-3-6-27(24)19-34;34-25(18-32-13-11-20-4-1-2-5-23(20)17-32)16-30-28-15-22(10-12-29-28)21-8-9-26-27(14-21)33(19-31-26)24-6-3-7-24;2*1-29-12-9-20-6-7-21(14-25(20)29)22-8-11-27-26(15-22)28-16-24(31)18-30-13-10-19-4-2-3-5-23(19)17-30;29-21(15-28-12-11-18-5-1-2-6-20(18)14-28)16-30-22-8-3-7-19(13-22)23-9-4-10-24-25(23)27-17-26-24;1-29-13-20-7-6-18(10-23(20)28-29)22-11-24(27-16-26-22)25-12-21(31)15-30-9-8-17-4-2-3-5-19(17)14-30/h2-10,17-18,22,28-29,38H,11-16,19-21H2,1H3;1-2,4-5,8-10,12,14-15,19,24-25,34H,3,6-7,11,13,16-18H2,(H,29,30);2*2-9,11-12,14-15,24,31H,10,13,16-18H2,1H3,(H,27,28);1-10,13,17,21,29H,11-12,14-16H2,(H,26,27);2-7,10-11,13,16,21,31H,8-9,12,14-15H2,1H3,(H,25,26,27)
InChIKeyAYEYJFSQOHITEQ-UHFFFAOYSA-N
MW2617.34 g/mol
LogP24.37
Rot. Bonds38

About 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)

1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol) (PubChem CID 157267917) has the molecular formula C161H174N26O9 and a molecular weight of 2617.34 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol).

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)
PubChem CID157267917
Molecular FormulaC161H174N26O9
Molecular Weight2617.34 g/mol
Exact Mass2615.40
IUPAC Name1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)
SMILESCC(=O)N1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.OC(CNc1cc(-c2ccc3ncn(C4CCC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C32H36N4O3.C28H31N5O.2C26H28N4O.C25H25N3O2.C24H26N6O/c1-23(37)35-15-12-28(13-16-35)36-22-33-31-10-9-26(18-32(31)36)25-7-4-8-30(17-25)39-21-29(38)20-34-14-11-24-5-2-3-6-27(24)19-34;34-25(18-32-13-11-20-4-1-2-5-23(20)17-32)16-30-28-15-22(10-12-29-28)21-8-9-26-27(14-21)33(19-31-26)24-6-3-7-24;2*1-29-12-9-20-6-7-21(14-25(20)29)22-8-11-27-26(15-22)28-16-24(31)18-30-13-10-19-4-2-3-5-23(19)17-30;29-21(15-28-12-11-18-5-1-2-6-20(18)14-28)16-30-22-8-3-7-19(13-22)23-9-4-10-24-25(23)27-17-26-24;1-29-13-20-7-6-18(10-23(20)28-29)22-11-24(27-16-26-22)25-12-21(31)15-30-9-8-17-4-2-3-5-19(17)14-30/h2-10,17-18,22,28-29,38H,11-16,19-21H2,1H3;1-2,4-5,8-10,12,14-15,19,24-25,34H,3,6-7,11,13,16-18H2,(H,29,30);2*2-9,11-12,14-15,24,31H,10,13,16-18H2,1H3,(H,27,28);1-10,13,17,21,29H,11-12,14-16H2,(H,26,27);2-7,10-11,13,16,21,31H,8-9,12,14-15H2,1H3,(H,25,26,27)
InChIKeyAYEYJFSQOHITEQ-UHFFFAOYSA-N
XLogP24.37
TPSA384.16 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002617.34
LogP ≤ 524.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Analyze 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol) with MolForge

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Related Compounds

N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137087283
2-[3-[6-[4-[2-[3-[6-[2-[[2-[3-[5-fluoro-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]amino]propyl]-4-(1H-indazol-5-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]acetyl]morpholin-2-yl]-4-[4-(1H-pyrazol-4-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227879
CID 157523316
CID 157523316
1-(1-cyclopropylethyl)-6-propan-2-ylindazole;1-(3,3-difluorocyclobutyl)-6-propan-2-ylindazole;1,3-dimethyl-6-propan-2-ylindazole;1,6-di(propan-2-yl)indazole;2-[1,6-di(propan-2-yl)indazol-3-yl]ethanol;1,5-di(propan-2-yl)-3H-indol-2-one;3-ethenyl-1,6-di(propan-2-yl)indazole;5-ethoxy-4-methoxy-2-propan-2-ylpyrimidine;4-ethyl-3-methylidene-6-propan-2-yl-1,4-benzoxazine;3-(2-methoxyethyl)-1,6-di(propan-2-yl)indazole;2-methylidene-1-(oxetan-3-yl)-7-propan-2-yl-3,4-dihydroquinoline;3-methyl-2-methylidene-6-propan-2-yl-1H-benzimidazole;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1H-indole
CID 157734058
3-cyclopropyl-1-[7-(difluoromethyl)-6-(1-methylpyrrol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;1-[3-cyclopropyl-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;1-[3-cyclopropyl-1-[7-(1-methylpyrrol-3-yl)-6-(trifluoromethoxy)quinolin-4-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;2-fluoro-1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;methyl 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 158056799
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbenzimidazol-5-yl]pyrimidin-2-amine;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-(1H-pyrazol-4-yl)benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-pyridin-4-ylbenzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-4-(trifluoromethyl)-1H-benzimidazole
CID 158062262
2-[[7-[6-(2,2-difluoropropoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 158066669
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
2-[[7-[6-(2,2-difluoropropoxy)-3-pyridinyl]quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-(1,5-dimethylpyrazol-4-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(1-propan-2-ylpyrazol-4-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 158842506
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;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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)?
The IUPAC name of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol) (CID 157267917) is 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol).
What is the SMILES notation for 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)?
The canonical SMILES for 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol) is CC(=O)N1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.Cn1ccc2ccc(-c3ccnc(NCC(O)CN4CCc5ccccc5C4)c3)cc21.OC(CNc1cc(-c2ccc3ncn(C4CCC4)c3c2)ccn1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)?
The InChIKey is AYEYJFSQOHITEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3.C28H31N5O.2C26H28N4O.C25H25N3O2.C24H26N6O/c1-23(37)35-15-12-28(13-16-35)36-22-33-31-10-9-26(18-32(31)36)25-7-4-8-30(17-25)39-21-29(38)20-34-14-11-24-5-2-3-6-27(24)19-34;34-25(18-32-13-11-20-4-1-2-5-23(20)17-32)16-30-28-15-22(10-12-29-28)21-8-9-26-27(14-21)33(19-31-26)24-6-3-7-24;2*1-29-12-9-20-6-7-21(14-25(20)29)22-8-11-27-26(15-22)28-16-24(31)18-30-13-10-19-4-2-3-5-23(19)17-30;29-21(15-28-12-11-18-5-1-2-6-20(18)14-28)16-30-22-8-3-7-19(13-22)23-9-4-10-24-25(23)27-17-26-24;1-29-13-20-7-6-18(10-23(20)28-29)22-11-24(27-16-26-22)25-12-21(31)15-30-9-8-17-4-2-3-5-19(17)14-30/h2-10,17-18,22,28-29,38H,11-16,19-21H2,1H3;1-2,4-5,8-10,12,14-15,19,24-25,34H,3,6-7,11,13,16-18H2,(H,29,30);2*2-9,11-12,14-15,24,31H,10,13,16-18H2,1H3,(H,27,28);1-10,13,17,21,29H,11-12,14-16H2,(H,26,27);2-7,10-11,13,16,21,31H,8-9,12,14-15H2,1H3,(H,25,26,27).
What are the key properties of 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol)?
1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol) has a molecular weight of 2617.34 g/mol, XLogP of 24.37, 38 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[[4-(3-cyclobutylbenzimidazol-5-yl)-2-pyridinyl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[4-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]piperidin-1-yl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;bis(1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(1-methylindol-6-yl)-2-pyridinyl]amino]propan-2-ol) is sourced from PubChem (CID 157267917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).