1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane

C236H279F2N17O22 — CID 158926410

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane
SMILESC.C.C.C.C.C.C.CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(C)(C)OCc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.CN(C)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CN1CCN(c2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn2)CC1.COc1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.Cc1ccc(F)c(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H35NO3.C28H34N4O2.C26H30N2O2.2C26H27NO3.C25H26FNO2.C23H23FN2O2.C23H25N3O3.C23H24N2O2.7CH4/c1-29(2,3)33-20-22-8-6-11-24(16-22)25-12-7-13-28(17-25)32-21-27(31)19-30-15-14-23-9-4-5-10-26(23)18-30;1-30-13-15-32(16-14-30)28-10-9-24(18-29-28)23-7-4-8-27(17-23)34-21-26(33)20-31-12-11-22-5-2-3-6-25(22)19-31;1-27(2)24-12-10-21(11-13-24)22-8-5-9-26(16-22)30-19-25(29)18-28-15-14-20-6-3-4-7-23(20)17-28;2*1-19(28)20-9-11-22(12-10-20)23-7-4-8-26(15-23)30-18-25(29)17-27-14-13-21-5-2-3-6-24(21)16-27;1-18-9-10-25(26)24(13-18)20-7-4-8-23(14-20)29-17-22(28)16-27-12-11-19-5-2-3-6-21(19)15-27;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;1-28-23-24-12-20(13-25-23)18-7-4-8-22(11-18)29-16-21(27)15-26-10-9-17-5-2-3-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20;;;;;;;/h4-13,16-17,27,31H,14-15,18-21H2,1-3H3;2-10,17-18,26,33H,11-16,19-21H2,1H3;3-13,16,25,29H,14-15,17-19H2,1-2H3;2*2-12,15,25,29H,13-14,16-18H2,1H3;2-10,13-14,22,28H,11-12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;2-8,11-13,21,27H,9-10,14-16H2,1H3;1-9,11,13-14,22,26H,10,12,15-17H2;7*1H4
InChIKeyJIMPCMWDCJYGJI-UHFFFAOYSA-N
MW3743.92 g/mol
LogP40.93
Rot. Bonds61

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane (PubChem CID 158926410) has the molecular formula C236H279F2N17O22 and a molecular weight of 3743.92 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane
PubChem CID158926410
Molecular FormulaC236H279F2N17O22
Molecular Weight3743.92 g/mol
Exact Mass3741.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane
SMILESC.C.C.C.C.C.C.CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(C)(C)OCc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.CN(C)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CN1CCN(c2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn2)CC1.COc1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.Cc1ccc(F)c(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C29H35NO3.C28H34N4O2.C26H30N2O2.2C26H27NO3.C25H26FNO2.C23H23FN2O2.C23H25N3O3.C23H24N2O2.7CH4/c1-29(2,3)33-20-22-8-6-11-24(16-22)25-12-7-13-28(17-25)32-21-27(31)19-30-15-14-23-9-4-5-10-26(23)18-30;1-30-13-15-32(16-14-30)28-10-9-24(18-29-28)23-7-4-8-27(17-23)34-21-26(33)20-31-12-11-22-5-2-3-6-25(22)19-31;1-27(2)24-12-10-21(11-13-24)22-8-5-9-26(16-22)30-19-25(29)18-28-15-14-20-6-3-4-7-23(20)17-28;2*1-19(28)20-9-11-22(12-10-20)23-7-4-8-26(15-23)30-18-25(29)17-27-14-13-21-5-2-3-6-24(21)16-27;1-18-9-10-25(26)24(13-18)20-7-4-8-23(14-20)29-17-22(28)16-27-12-11-19-5-2-3-6-21(19)15-27;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;1-28-23-24-12-20(13-25-23)18-7-4-8-22(11-18)29-16-21(27)15-26-10-9-17-5-2-3-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20;;;;;;;/h4-13,16-17,27,31H,14-15,18-21H2,1-3H3;2-10,17-18,26,33H,11-16,19-21H2,1H3;3-13,16,25,29H,14-15,17-19H2,1-2H3;2*2-12,15,25,29H,13-14,16-18H2,1H3;2-10,13-14,22,28H,11-12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;2-8,11-13,21,27H,9-10,14-16H2,1H3;1-9,11,13-14,22,26H,10,12,15-17H2;7*1H4
InChIKeyJIMPCMWDCJYGJI-UHFFFAOYSA-N
XLogP40.93
TPSA421.07 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds61
Heavy Atoms277
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003743.92
LogP ≤ 540.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane (CID 158926410) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane is C.C.C.C.C.C.C.CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(=O)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CC(C)(C)OCc1cccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.CN(C)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.CN1CCN(c2ccc(-c3cccc(OCC(O)CN4CCc5ccccc5C4)c3)cn2)CC1.COc1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.Cc1ccc(F)c(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)c1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2F)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane?
The InChIKey is JIMPCMWDCJYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3.C28H34N4O2.C26H30N2O2.2C26H27NO3.C25H26FNO2.C23H23FN2O2.C23H25N3O3.C23H24N2O2.7CH4/c1-29(2,3)33-20-22-8-6-11-24(16-22)25-12-7-13-28(17-25)32-21-27(31)19-30-15-14-23-9-4-5-10-26(23)18-30;1-30-13-15-32(16-14-30)28-10-9-24(18-29-28)23-7-4-8-27(17-23)34-21-26(33)20-31-12-11-22-5-2-3-6-25(22)19-31;1-27(2)24-12-10-21(11-13-24)22-8-5-9-26(16-22)30-19-25(29)18-28-15-14-20-6-3-4-7-23(20)17-28;2*1-19(28)20-9-11-22(12-10-20)23-7-4-8-26(15-23)30-18-25(29)17-27-14-13-21-5-2-3-6-24(21)16-27;1-18-9-10-25(26)24(13-18)20-7-4-8-23(14-20)29-17-22(28)16-27-12-11-19-5-2-3-6-21(19)15-27;24-23-22(9-4-11-25-23)18-7-3-8-21(13-18)28-16-20(27)15-26-12-10-17-5-1-2-6-19(17)14-26;1-28-23-24-12-20(13-25-23)18-7-4-8-22(11-18)29-16-21(27)15-26-10-9-17-5-2-3-6-19(17)14-26;26-22(16-25-12-10-18-5-1-2-6-21(18)15-25)17-27-23-9-3-7-19(13-23)20-8-4-11-24-14-20;;;;;;;/h4-13,16-17,27,31H,14-15,18-21H2,1-3H3;2-10,17-18,26,33H,11-16,19-21H2,1H3;3-13,16,25,29H,14-15,17-19H2,1-2H3;2*2-12,15,25,29H,13-14,16-18H2,1H3;2-10,13-14,22,28H,11-12,15-17H2,1H3;1-9,11,13,20,27H,10,12,14-16H2;2-8,11-13,21,27H,9-10,14-16H2,1H3;1-9,11,13-14,22,26H,10,12,15-17H2;7*1H4.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane has a molecular weight of 3743.92 g/mol, XLogP of 40.93, 61 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;bis(1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone);1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-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-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methane is sourced from PubChem (CID 158926410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).