1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol

C171H189N25O13 — CID 159433461

IUPAC1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)C1.CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.O=C(Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1.OC(COc1cccc(-c2ccc3ncn(C4CCCCC4)c3c2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H36N4O2.C31H35N3O2.C30H33N5O4.C30H34N4O2.C25H25N3O2.C24H26N6O/c1-33-14-12-27(13-15-33)35-22-32-30-10-9-25(18-31(30)35)24-7-4-8-29(17-24)37-21-28(36)20-34-16-11-23-5-2-3-6-26(23)19-34;35-28(20-33-16-15-23-7-4-5-8-26(23)19-33)21-36-29-12-6-9-24(17-29)25-13-14-30-31(18-25)34(22-32-30)27-10-2-1-3-11-27;36-26(19-33-10-8-22-4-1-2-5-25(22)18-33)21-39-27-7-3-6-23(16-27)29-31-17-24-9-11-35(30(24)32-29)20-28(37)34-12-14-38-15-13-34;1-32-13-12-26(18-32)34-21-31-29-10-9-24(16-30(29)34)23-7-4-8-28(15-23)36-20-27(35)19-33-14-11-22-5-2-3-6-25(22)17-33;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/h2-10,17-18,22,27-28,36H,11-16,19-21H2,1H3;4-9,12-14,17-18,22,27-28,35H,1-3,10-11,15-16,19-21H2;1-7,9,11,16-17,26,36H,8,10,12-15,18-21H2;2-10,15-16,21,26-27,35H,11-14,17-20H2,1H3;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)
InChIKeyLRGSWCCHRUISAL-UHFFFAOYSA-N
MW2802.55 g/mol
LogP24.80
Rot. Bonds41

About 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol

1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (PubChem CID 159433461) has the molecular formula C171H189N25O13 and a molecular weight of 2802.55 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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
PubChem CID159433461
Molecular FormulaC171H189N25O13
Molecular Weight2802.55 g/mol
Exact Mass2800.49
IUPAC Name1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
SMILESCN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)C1.CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.O=C(Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1.OC(COc1cccc(-c2ccc3ncn(C4CCCCC4)c3c2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccc3[nH]cnc23)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H36N4O2.C31H35N3O2.C30H33N5O4.C30H34N4O2.C25H25N3O2.C24H26N6O/c1-33-14-12-27(13-15-33)35-22-32-30-10-9-25(18-31(30)35)24-7-4-8-29(17-24)37-21-28(36)20-34-16-11-23-5-2-3-6-26(23)19-34;35-28(20-33-16-15-23-7-4-5-8-26(23)19-33)21-36-29-12-6-9-24(17-29)25-13-14-30-31(18-25)34(22-32-30)27-10-2-1-3-11-27;36-26(19-33-10-8-22-4-1-2-5-25(22)18-33)21-39-27-7-3-6-23(16-27)29-31-17-24-9-11-35(30(24)32-29)20-28(37)34-12-14-38-15-13-34;1-32-13-12-26(18-32)34-21-31-29-10-9-24(16-30(29)34)23-7-4-8-28(15-23)36-20-27(35)19-33-14-11-22-5-2-3-6-25(22)17-33;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/h2-10,17-18,22,27-28,36H,11-16,19-21H2,1H3;4-9,12-14,17-18,22,27-28,35H,1-3,10-11,15-16,19-21H2;1-7,9,11,16-17,26,36H,8,10,12-15,18-21H2;2-10,15-16,21,26-27,35H,11-14,17-20H2,1H3;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)
InChIKeyLRGSWCCHRUISAL-UHFFFAOYSA-N
XLogP24.80
TPSA391.47 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds41
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002802.55
LogP ≤ 524.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-8-oxa-1,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaen-12-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66556708
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(1H-pyrazol-4-yl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127048246
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127052942
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177653308
methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134275516
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
methyl N-[1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-pyrazolo[1,5-a]pyridin-2-yl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 146588467
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
8-(1-cyclopropylpyrazol-4-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-isoquinolin-6-yl-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1-methylindazol-6-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol;8-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydro-1H-pyrano[4,3-c]pyridin-4-ol
CID 157162550
CID 157523316
CID 157523316
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

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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol (CID 159433461) is 1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)C1.CN1CCC(n2cnc3ccc(-c4cccc(OCC(O)CN5CCc6ccccc6C5)c4)cc32)CC1.Cn1cc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc2n1.O=C(Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21)N1CCOCC1.OC(COc1cccc(-c2ccc3ncn(C4CCCCC4)c3c2)c1)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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
The InChIKey is LRGSWCCHRUISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2.C31H35N3O2.C30H33N5O4.C30H34N4O2.C25H25N3O2.C24H26N6O/c1-33-14-12-27(13-15-33)35-22-32-30-10-9-25(18-31(30)35)24-7-4-8-29(17-24)37-21-28(36)20-34-16-11-23-5-2-3-6-26(23)19-34;35-28(20-33-16-15-23-7-4-5-8-26(23)19-33)21-36-29-12-6-9-24(17-29)25-13-14-30-31(18-25)34(22-32-30)27-10-2-1-3-11-27;36-26(19-33-10-8-22-4-1-2-5-25(22)18-33)21-39-27-7-3-6-23(16-27)29-31-17-24-9-11-35(30(24)32-29)20-28(37)34-12-14-38-15-13-34;1-32-13-12-26(18-32)34-21-31-29-10-9-24(16-30(29)34)23-7-4-8-28(15-23)36-20-27(35)19-33-14-11-22-5-2-3-6-25(22)17-33;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/h2-10,17-18,22,27-28,36H,11-16,19-21H2,1H3;4-9,12-14,17-18,22,27-28,35H,1-3,10-11,15-16,19-21H2;1-7,9,11,16-17,26,36H,8,10,12-15,18-21H2;2-10,15-16,21,26-27,35H,11-14,17-20H2,1H3;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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol?
1-[3-(1H-benzimidazol-4-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol has a molecular weight of 2802.55 g/mol, XLogP of 24.80, 41 rotatable bonds, 8 hydrogen bond donors, and 36 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-[3-(3-cyclohexylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;2-[2-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(2-methylindazol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylpyrrolidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159433461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).