2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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

C218H233N29O21 — CID 157330081

IUPAC2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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
SMILESCNC(=O)Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21.Cc1ncc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.Cn1cc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)nc2n1.O=C(Cc1ccccn1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.O=C(Cc1cccnc1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCCC1.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H34N4O4.C31H34N4O3.C28H30N4O3.C27H29N5O2.C26H27N3O2.C25H27N5O.2C25H26N2O3/c36-27(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;36-27(19-33-15-12-23-6-1-2-7-26(23)18-33)21-38-28-9-5-8-24(16-28)25-10-11-29-30(17-25)35(22-32-29)20-31(37)34-13-3-4-14-34;1-29-28(34)17-32-19-30-26-10-9-22(14-27(26)32)21-7-4-8-25(13-21)35-18-24(33)16-31-12-11-20-5-2-3-6-23(20)15-31;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;1-19-27-14-24-10-9-23(16-29(19)24)21-7-4-8-26(13-21)31-18-25(30)17-28-12-11-20-5-2-3-6-22(20)15-28;1-29-15-21-9-10-24(27-25(21)28-29)19-7-4-8-22(13-19)26-14-23(31)17-30-12-11-18-5-2-3-6-20(18)16-30;28-23(17-27-12-10-20-6-1-2-7-22(20)16-27)18-30-24-9-3-8-21(14-24)25(29)13-19-5-4-11-26-15-19;28-23(17-27-13-11-19-6-1-2-7-21(19)16-27)18-30-24-10-5-8-20(14-24)25(29)15-22-9-3-4-12-26-22/h1-9,16-17,22,27,36H,10-15,18-21H2;1-2,5-11,16-17,22,27,36H,3-4,12-15,18-21H2;2-10,13-14,19,24,33H,11-12,15-18H2,1H3,(H,29,34);1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-10,13-14,16,25,30H,11-12,15,17-18H2,1H3;2-10,13,15,23,26,31H,11-12,14,16-17H2,1H3;1-9,11,14-15,23,28H,10,12-13,16-18H2;1-10,12,14,23,28H,11,13,15-18H2
InChIKeyBFEKFGGEQDIHHA-UHFFFAOYSA-N
MW3595.44 g/mol
LogP28.42
Rot. Bonds59

About 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 157330081) has the molecular formula C218H233N29O21 and a molecular weight of 3595.44 g/mol. Its IUPAC name is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 CID157330081
Molecular FormulaC218H233N29O21
Molecular Weight3595.44 g/mol
Exact Mass3592.81
IUPAC Name2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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
SMILESCNC(=O)Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21.Cc1ncc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.Cn1cc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)nc2n1.O=C(Cc1ccccn1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.O=C(Cc1cccnc1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCCC1.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1
InChIInChI=1S/C31H34N4O4.C31H34N4O3.C28H30N4O3.C27H29N5O2.C26H27N3O2.C25H27N5O.2C25H26N2O3/c36-27(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;36-27(19-33-15-12-23-6-1-2-7-26(23)18-33)21-38-28-9-5-8-24(16-28)25-10-11-29-30(17-25)35(22-32-29)20-31(37)34-13-3-4-14-34;1-29-28(34)17-32-19-30-26-10-9-22(14-27(26)32)21-7-4-8-25(13-21)35-18-24(33)16-31-12-11-20-5-2-3-6-23(20)15-31;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;1-19-27-14-24-10-9-23(16-29(19)24)21-7-4-8-26(13-21)31-18-25(30)17-28-12-11-20-5-2-3-6-22(20)15-28;1-29-15-21-9-10-24(27-25(21)28-29)19-7-4-8-22(13-19)26-14-23(31)17-30-12-11-18-5-2-3-6-20(18)16-30;28-23(17-27-12-10-20-6-1-2-7-22(20)16-27)18-30-24-9-3-8-21(14-24)25(29)13-19-5-4-11-26-15-19;28-23(17-27-13-11-19-6-1-2-7-21(19)16-27)18-30-24-10-5-8-20(14-24)25(29)15-22-9-3-4-12-26-22/h1-9,16-17,22,27,36H,10-15,18-21H2;1-2,5-11,16-17,22,27,36H,3-4,12-15,18-21H2;2-10,13-14,19,24,33H,11-12,15-18H2,1H3,(H,29,34);1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-10,13-14,16,25,30H,11-12,15,17-18H2,1H3;2-10,13,15,23,26,31H,11-12,14,16-17H2,1H3;1-9,11,14-15,23,28H,10,12-13,16-18H2;1-10,12,14,23,28H,11,13,15-18H2
InChIKeyBFEKFGGEQDIHHA-UHFFFAOYSA-N
XLogP28.42
TPSA547.48 Ų
H-Bond Donors11
H-Bond Acceptors47
Rotatable Bonds59
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003595.44
LogP ≤ 528.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1047

Analyze 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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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N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylbenzamide;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]benzamide;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 158292908
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylindazol-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrazolo[1,5-a]pyridin-3-ylphenyl)imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]phenyl]imidazolidine-2,4-dione;(5R)-5-[4-(1-methylpyrazol-4-yl)phenyl]-5-[(3-oxo-5-phenylmethoxy-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 158805521
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-(hydroxymethyl)phenyl]methyl]-2-methylbenzamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-(methoxymethyl)phenyl]methyl]-2-methylbenzamide;N-[1-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-hydroxyethyl]-2-methylbenzamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-5,5-difluoropiperidine-2-carboxamide;N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide;bis(N-[[5-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyrazin-2-yl]methyl]-2-methylbenzamide);N-[[6-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)pyridazin-3-yl]methyl]-2-methylbenzamide
CID 158898889
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
CID 159236693
CID 159236693
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 159405610

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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 157330081) is 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 CNC(=O)Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21.Cc1ncc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn12.Cn1cc2ccc(-c3cccc(NCC(O)CN4CCc5ccccc5C4)c3)nc2n1.O=C(Cc1ccccn1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.O=C(Cc1cccnc1)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCCC1.O=C(Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cc21)N1CCOCC1.OC(CNc1cc(-c2ccc3ncn(C4COC4)c3c2)ccn1)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 BFEKFGGEQDIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4.C31H34N4O3.C28H30N4O3.C27H29N5O2.C26H27N3O2.C25H27N5O.2C25H26N2O3/c36-27(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;36-27(19-33-15-12-23-6-1-2-7-26(23)18-33)21-38-28-9-5-8-24(16-28)25-10-11-29-30(17-25)35(22-32-29)20-31(37)34-13-3-4-14-34;1-29-28(34)17-32-19-30-26-10-9-22(14-27(26)32)21-7-4-8-25(13-21)35-18-24(33)16-31-12-11-20-5-2-3-6-23(20)15-31;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;1-19-27-14-24-10-9-23(16-29(19)24)21-7-4-8-26(13-21)31-18-25(30)17-28-12-11-20-5-2-3-6-22(20)15-28;1-29-15-21-9-10-24(27-25(21)28-29)19-7-4-8-22(13-19)26-14-23(31)17-30-12-11-18-5-2-3-6-20(18)16-30;28-23(17-27-12-10-20-6-1-2-7-22(20)16-27)18-30-24-9-3-8-21(14-24)25(29)13-19-5-4-11-26-15-19;28-23(17-27-13-11-19-6-1-2-7-21(19)16-27)18-30-24-10-5-8-20(14-24)25(29)15-22-9-3-4-12-26-22/h1-9,16-17,22,27,36H,10-15,18-21H2;1-2,5-11,16-17,22,27,36H,3-4,12-15,18-21H2;2-10,13-14,19,24,33H,11-12,15-18H2,1H3,(H,29,34);1-7,9,11-12,18,23-24,33H,8,10,13-17H2,(H,28,29);2-10,13-14,16,25,30H,11-12,15,17-18H2,1H3;2-10,13,15,23,26,31H,11-12,14,16-17H2,1H3;1-9,11,14-15,23,28H,10,12-13,16-18H2;1-10,12,14,23,28H,11,13,15-18H2.
What are the key properties of 2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 3595.44 g/mol, XLogP of 28.42, 59 rotatable bonds, 11 hydrogen bond donors, and 47 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]-N-methylacetamide;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-2-ylethanone;1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2-pyridin-3-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)anilino]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 157330081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).