1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol

C199H213F2N17O30 — CID 160518041

IUPAC1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol
SMILESCOc1cc2c(cc1OC)CN(CC(O)COc1ccc(CC(=O)c3cccc(C(=O)c4ccc(F)cc4)c3)cc1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1ccc(CC(=O)c3cnc4ccccc4n3)cc1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3noc(-c4ccccn4)n3)c1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3noc(-c4cccnc4)n3)c1)CC2.OC(COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.O[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C35H34FNO6.C30H31N3O5.C30H36N2O4.2C27H28N4O5.C25H23FN2O3.C25H33NO2/c1-41-33-18-25-14-15-37(20-28(25)19-34(33)42-2)21-30(38)22-43-31-12-6-23(7-13-31)16-32(39)26-4-3-5-27(17-26)35(40)24-8-10-29(36)11-9-24;1-36-29-14-21-11-12-33(17-22(21)15-30(29)37-2)18-23(34)19-38-24-9-7-20(8-10-24)13-28(35)27-16-31-25-5-3-4-6-26(25)32-27;33-27(19-31-15-13-23-5-1-3-7-25(23)17-31)21-35-29-9-11-30(12-10-29)36-22-28(34)20-32-16-14-24-6-2-4-8-26(24)18-32;1-33-24-12-18-8-10-31(15-21(18)13-25(24)34-2)16-22(32)17-35-23-7-3-5-19(11-23)26-29-27(36-30-26)20-6-4-9-28-14-20;1-33-24-13-18-9-11-31(15-20(18)14-25(24)34-2)16-21(32)17-35-22-7-5-6-19(12-22)26-29-27(36-30-26)23-8-3-4-10-28-23;26-20-7-10-23-24(13-20)31-27-25(23)18-5-8-22(9-6-18)30-16-21(29)15-28-12-11-17-3-1-2-4-19(17)14-28;27-24(18-26-15-14-22-9-3-4-10-23(22)17-26)19-28-25-11-5-8-21(16-25)13-12-20-6-1-2-7-20/h3-13,17-19,30,38H,14-16,20-22H2,1-2H3;3-10,14-16,23,34H,11-13,17-19H2,1-2H3;1-12,27-28,33-34H,13-22H2;3-7,9,11-14,22,32H,8,10,15-17H2,1-2H3;3-8,10,12-14,21,32H,9,11,15-17H2,1-2H3;1-10,13,21,29H,11-12,14-16H2;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2/t;;;;;21-;/m.....0./s1
InChIKeyQTXJRMLAQPFECW-MGWQVSACSA-N
MW3360.98 g/mol
LogP28.72
Rot. Bonds64

About 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol

1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol (PubChem CID 160518041) has the molecular formula C199H213F2N17O30 and a molecular weight of 3360.98 g/mol. Its IUPAC name is 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol
PubChem CID160518041
Molecular FormulaC199H213F2N17O30
Molecular Weight3360.98 g/mol
Exact Mass3358.56
IUPAC Name1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol
SMILESCOc1cc2c(cc1OC)CN(CC(O)COc1ccc(CC(=O)c3cccc(C(=O)c4ccc(F)cc4)c3)cc1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1ccc(CC(=O)c3cnc4ccccc4n3)cc1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3noc(-c4ccccn4)n3)c1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3noc(-c4cccnc4)n3)c1)CC2.OC(COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.O[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C35H34FNO6.C30H31N3O5.C30H36N2O4.2C27H28N4O5.C25H23FN2O3.C25H33NO2/c1-41-33-18-25-14-15-37(20-28(25)19-34(33)42-2)21-30(38)22-43-31-12-6-23(7-13-31)16-32(39)26-4-3-5-27(17-26)35(40)24-8-10-29(36)11-9-24;1-36-29-14-21-11-12-33(17-22(21)15-30(29)37-2)18-23(34)19-38-24-9-7-20(8-10-24)13-28(35)27-16-31-25-5-3-4-6-26(25)32-27;33-27(19-31-15-13-23-5-1-3-7-25(23)17-31)21-35-29-9-11-30(12-10-29)36-22-28(34)20-32-16-14-24-6-2-4-8-26(24)18-32;1-33-24-12-18-8-10-31(15-21(18)13-25(24)34-2)16-22(32)17-35-23-7-3-5-19(11-23)26-29-27(36-30-26)20-6-4-9-28-14-20;1-33-24-13-18-9-11-31(15-20(18)14-25(24)34-2)16-21(32)17-35-22-7-5-6-19(12-22)26-29-27(36-30-26)23-8-3-4-10-28-23;26-20-7-10-23-24(13-20)31-27-25(23)18-5-8-22(9-6-18)30-16-21(29)15-28-12-11-17-3-1-2-4-19(17)14-28;27-24(18-26-15-14-22-9-3-4-10-23(22)17-26)19-28-25-11-5-8-21(16-25)13-12-20-6-1-2-7-20/h3-13,17-19,30,38H,14-16,20-22H2,1-2H3;3-10,14-16,23,34H,11-13,17-19H2,1-2H3;1-12,27-28,33-34H,13-22H2;3-7,9,11-14,22,32H,8,10,15-17H2,1-2H3;3-8,10,12-14,21,32H,9,11,15-17H2,1-2H3;1-10,13,21,29H,11-12,14-16H2;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2/t;;;;;21-;/m.....0./s1
InChIKeyQTXJRMLAQPFECW-MGWQVSACSA-N
XLogP28.72
TPSA542.08 Ų
H-Bond Donors8
H-Bond Acceptors47
Rotatable Bonds64
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003360.98
LogP ≤ 528.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1047

Analyze 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)propan-2-ol
CID 148520732
(2R)-1-(4-benzylpiperidin-1-yl)-3-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 69418548
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol
CID 147366412
1-[3-(2-cyclopentylethyl)anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylpyrazol-4-yl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylphenoxy)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol
CID 161116683
(2R)-1-[7-[3-[3-[(2R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]thieno[2,3-d][1,2]oxazol-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-thieno[2,3-d][1,2]oxazol-3-ylphenoxy)propan-2-ol
CID 134308590
1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]butan-2-ol
CID 142050358
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 140972247
1-[3-[(cyclopentylamino)methyl]phenoxy]-3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335442
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-([1,2]oxazolo[5,4-b]pyridin-3-yl)phenoxy]propan-2-ol
CID 58928272
1-[4-(aminomethyl)-4-phenylpiperidin-1-yl]-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol
CID 142050413
1-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895566

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol?
The IUPAC name of 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol (CID 160518041) is 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol is COc1cc2c(cc1OC)CN(CC(O)COc1ccc(CC(=O)c3cccc(C(=O)c4ccc(F)cc4)c3)cc1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1ccc(CC(=O)c3cnc4ccccc4n3)cc1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3noc(-c4ccccn4)n3)c1)CC2.COc1cc2c(cc1OC)CN(CC(O)COc1cccc(-c3noc(-c4cccnc4)n3)c1)CC2.OC(COc1ccc(OCC(O)CN2CCc3ccccc3C2)cc1)CN1CCc2ccccc2C1.OC(COc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.O[C@H](COc1ccc(-c2noc3cc(F)ccc23)cc1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol?
The InChIKey is QTXJRMLAQPFECW-MGWQVSACSA-N. The full InChI is InChI=1S/C35H34FNO6.C30H31N3O5.C30H36N2O4.2C27H28N4O5.C25H23FN2O3.C25H33NO2/c1-41-33-18-25-14-15-37(20-28(25)19-34(33)42-2)21-30(38)22-43-31-12-6-23(7-13-31)16-32(39)26-4-3-5-27(17-26)35(40)24-8-10-29(36)11-9-24;1-36-29-14-21-11-12-33(17-22(21)15-30(29)37-2)18-23(34)19-38-24-9-7-20(8-10-24)13-28(35)27-16-31-25-5-3-4-6-26(25)32-27;33-27(19-31-15-13-23-5-1-3-7-25(23)17-31)21-35-29-9-11-30(12-10-29)36-22-28(34)20-32-16-14-24-6-2-4-8-26(24)18-32;1-33-24-12-18-8-10-31(15-21(18)13-25(24)34-2)16-22(32)17-35-23-7-3-5-19(11-23)26-29-27(36-30-26)20-6-4-9-28-14-20;1-33-24-13-18-9-11-31(15-20(18)14-25(24)34-2)16-21(32)17-35-22-7-5-6-19(12-22)26-29-27(36-30-26)23-8-3-4-10-28-23;26-20-7-10-23-24(13-20)31-27-25(23)18-5-8-22(9-6-18)30-16-21(29)15-28-12-11-17-3-1-2-4-19(17)14-28;27-24(18-26-15-14-22-9-3-4-10-23(22)17-26)19-28-25-11-5-8-21(16-25)13-12-20-6-1-2-7-20/h3-13,17-19,30,38H,14-16,20-22H2,1-2H3;3-10,14-16,23,34H,11-13,17-19H2,1-2H3;1-12,27-28,33-34H,13-22H2;3-7,9,11-14,22,32H,8,10,15-17H2,1-2H3;3-8,10,12-14,21,32H,9,11,15-17H2,1-2H3;1-10,13,21,29H,11-12,14-16H2;3-5,8-11,16,20,24,27H,1-2,6-7,12-15,17-19H2/t;;;;;21-;/m.....0./s1.
What are the key properties of 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol?
1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol has a molecular weight of 3360.98 g/mol, XLogP of 28.72, 64 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-cyclopentylethyl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol;(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]propan-2-ol;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-[3-(4-fluorobenzoyl)phenyl]ethanone;2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]-1-quinoxalin-2-ylethanone;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol;1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenoxy]propan-2-ol is sourced from PubChem (CID 160518041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).