1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

C188H202N30O14 — CID 158895646

IUPAC1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCNC(=O)Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.Cn1cc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc2n1.Cn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21.Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21.Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4CC(N)=O)c3)cc21.OC(COc1cccc(-c2ccc3ncn(C4CCC4)c3c2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4CCCC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C30H33N3O2.C29H31N3O2.C28H30N4O3.C27H29N5O3.C25H27N5O.C25H26N4O2.C24H26N6O/c34-27(19-32-15-14-22-6-1-2-7-25(22)18-32)20-35-28-11-5-8-23(16-28)24-12-13-29-30(17-24)33(21-31-29)26-9-3-4-10-26;33-26(18-31-14-13-21-5-1-2-6-24(21)17-31)19-34-27-10-3-7-22(15-27)23-11-12-28-29(16-23)32(20-30-28)25-8-4-9-25;1-31-18-30-25-10-9-21(14-27(25)31)20-6-4-7-23(13-20)35-17-22(33)16-32-12-11-19-5-2-3-8-24(19)26(32)15-28(29)34;1-28-25(34)17-32-12-10-21-14-29-26(30-27(21)32)20-7-4-8-24(13-20)35-18-23(33)16-31-11-9-19-5-2-3-6-22(19)15-31;1-29-10-8-19-6-7-20(12-24(19)29)23-13-25(28-17-27-23)26-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30;1-28-14-21-9-10-24(26-25(21)27-28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-11-18-5-2-3-6-20(18)15-29;1-29-16-28-21-7-6-18(10-23(21)29)22-11-24(27-15-26-22)25-12-20(31)14-30-9-8-17-4-2-3-5-19(17)13-30/h1-2,5-8,11-13,16-17,21,26-27,34H,3-4,9-10,14-15,18-20H2;1-3,5-7,10-12,15-16,20,25-26,33H,4,8-9,13-14,17-19H2;2-10,13-14,18,22,26,33H,11-12,15-17H2,1H3,(H2,29,34);2-8,10,12-14,23,33H,9,11,15-18H2,1H3,(H,28,34);2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27,28);2-10,13-14,22,30H,11-12,15-17H2,1H3;2-7,10-11,15-16,20,31H,8-9,12-14H2,1H3,(H,25,26,27)
InChIKeyJEUIPGMLWVHXBZ-UHFFFAOYSA-N
MW3105.88 g/mol
LogP26.70
Rot. Bonds48

About 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide

1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (PubChem CID 158895646) has the molecular formula C188H202N30O14 and a molecular weight of 3105.88 g/mol. Its IUPAC name is 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.

Molecular Properties

Compound Name1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
PubChem CID158895646
Molecular FormulaC188H202N30O14
Molecular Weight3105.88 g/mol
Exact Mass3103.60
IUPAC Name1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
SMILESCNC(=O)Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.Cn1cc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc2n1.Cn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21.Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21.Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4CC(N)=O)c3)cc21.OC(COc1cccc(-c2ccc3ncn(C4CCC4)c3c2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4CCCC4)c3c2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C30H33N3O2.C29H31N3O2.C28H30N4O3.C27H29N5O3.C25H27N5O.C25H26N4O2.C24H26N6O/c34-27(19-32-15-14-22-6-1-2-7-25(22)18-32)20-35-28-11-5-8-23(16-28)24-12-13-29-30(17-24)33(21-31-29)26-9-3-4-10-26;33-26(18-31-14-13-21-5-1-2-6-24(21)17-31)19-34-27-10-3-7-22(15-27)23-11-12-28-29(16-23)32(20-30-28)25-8-4-9-25;1-31-18-30-25-10-9-21(14-27(25)31)20-6-4-7-23(13-20)35-17-22(33)16-32-12-11-19-5-2-3-8-24(19)26(32)15-28(29)34;1-28-25(34)17-32-12-10-21-14-29-26(30-27(21)32)20-7-4-8-24(13-20)35-18-23(33)16-31-11-9-19-5-2-3-6-22(19)15-31;1-29-10-8-19-6-7-20(12-24(19)29)23-13-25(28-17-27-23)26-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30;1-28-14-21-9-10-24(26-25(21)27-28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-11-18-5-2-3-6-20(18)15-29;1-29-16-28-21-7-6-18(10-23(21)29)22-11-24(27-15-26-22)25-12-20(31)14-30-9-8-17-4-2-3-5-19(17)13-30/h1-2,5-8,11-13,16-17,21,26-27,34H,3-4,9-10,14-15,18-20H2;1-3,5-7,10-12,15-16,20,25-26,33H,4,8-9,13-14,17-19H2;2-10,13-14,18,22,26,33H,11-12,15-17H2,1H3,(H2,29,34);2-8,10,12-14,23,33H,9,11,15-18H2,1H3,(H,28,34);2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27,28);2-10,13-14,22,30H,11-12,15-17H2,1H3;2-7,10-11,15-16,20,31H,8-9,12-14H2,1H3,(H,25,26,27)
InChIKeyJEUIPGMLWVHXBZ-UHFFFAOYSA-N
XLogP26.70
TPSA495.88 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003105.88
LogP ≤ 526.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Analyze 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide with MolForge

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Related Compounds

1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(1-methylazetidin-3-yl)benzimidazol-5-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[2-(3-methylbenzimidazol-5-yl)-4-pyridinyl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;1-(1,1-dimethyl-3,4-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 161040706
2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzimidazol-1-yl]-1-morpholin-4-ylethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylindolizin-6-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(oxetan-3-yl)benzimidazol-5-yl]phenoxy]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 158049337
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 90335455
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1-methylpiperidin-4-yl)benzimidazol-5-yl]oxyacetamide
CID 90328766
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
CID 90241740
1-[3-(3-methylbenzimidazol-5-yl)phenoxy]-3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335156
1-[4-[2-[2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-pyridinyl]-4-[2-[(2R)-2-hydroxy-3-(3-quinolin-8-ylphenoxy)propyl]-3,4-dihydro-1H-isoquinolin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 145030821
1-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;6-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-2,3-dihydroisoindol-1-one;N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;ethyl 2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 160975851
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-(2-methylheptan-4-yl)benzimidazol-5-yl]phenoxy]propan-2-ol
CID 144654953
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
4-(7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-morpholin-4-ylpropyl]pyridin-2-amine
CID 149233694
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,2-N-diethyl-1-N-[4-(7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-2-pyridinyl]propane-1,2-diamine
CID 144654989

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The IUPAC name of 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide (CID 158895646) is 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide.
What is the SMILES notation for 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The canonical SMILES for 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is CNC(=O)Cn1ccc2cnc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc21.Cn1cc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)nc2n1.Cn1ccc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21.Cn1cnc2ccc(-c3cc(NCC(O)CN4CCc5ccccc5C4)ncn3)cc21.Cn1cnc2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4CC(N)=O)c3)cc21.OC(COc1cccc(-c2ccc3ncn(C4CCC4)c3c2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccc3ncn(C4CCCC4)c3c2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
The InChIKey is JEUIPGMLWVHXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2.C29H31N3O2.C28H30N4O3.C27H29N5O3.C25H27N5O.C25H26N4O2.C24H26N6O/c34-27(19-32-15-14-22-6-1-2-7-25(22)18-32)20-35-28-11-5-8-23(16-28)24-12-13-29-30(17-24)33(21-31-29)26-9-3-4-10-26;33-26(18-31-14-13-21-5-1-2-6-24(21)17-31)19-34-27-10-3-7-22(15-27)23-11-12-28-29(16-23)32(20-30-28)25-8-4-9-25;1-31-18-30-25-10-9-21(14-27(25)31)20-6-4-7-23(13-20)35-17-22(33)16-32-12-11-19-5-2-3-8-24(19)26(32)15-28(29)34;1-28-25(34)17-32-12-10-21-14-29-26(30-27(21)32)20-7-4-8-24(13-20)35-18-23(33)16-31-11-9-19-5-2-3-6-22(19)15-31;1-29-10-8-19-6-7-20(12-24(19)29)23-13-25(28-17-27-23)26-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30;1-28-14-21-9-10-24(26-25(21)27-28)19-7-4-8-23(13-19)31-17-22(30)16-29-12-11-18-5-2-3-6-20(18)15-29;1-29-16-28-21-7-6-18(10-23(21)29)22-11-24(27-15-26-22)25-12-20(31)14-30-9-8-17-4-2-3-5-19(17)13-30/h1-2,5-8,11-13,16-17,21,26-27,34H,3-4,9-10,14-15,18-20H2;1-3,5-7,10-12,15-16,20,25-26,33H,4,8-9,13-14,17-19H2;2-10,13-14,18,22,26,33H,11-12,15-17H2,1H3,(H2,29,34);2-8,10,12-14,23,33H,9,11,15-18H2,1H3,(H,28,34);2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27,28);2-10,13-14,22,30H,11-12,15-17H2,1H3;2-7,10-11,15-16,20,31H,8-9,12-14H2,1H3,(H,25,26,27).
What are the key properties of 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide?
1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide has a molecular weight of 3105.88 g/mol, XLogP of 26.70, 48 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyclobutylbenzimidazol-5-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-[3-(3-cyclopentylbenzimidazol-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]-N-methylacetamide;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(3-methylbenzimidazol-5-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methylpyrazolo[3,4-b]pyridin-6-yl)phenoxy]propan-2-ol;2-[2-[2-hydroxy-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetamide is sourced from PubChem (CID 158895646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).