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

C210H232N20O19 — CID 161116683

IUPAC1-[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
SMILESCOc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(CNc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/4C29H31N3O3.C25H34N2O.C24H25NO2.C23H24N2O2.C22H25N3O2/c2*1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31;2*1-34-27-10-6-22(7-11-27)18-32-17-15-29(30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-16-14-23-4-2-3-5-25(23)19-31;28-25(19-27-15-14-22-9-3-4-10-23(22)18-27)17-26-24-11-5-8-21(16-24)13-12-20-6-1-2-7-20;26-23(17-25-14-13-20-9-4-5-10-22(20)16-25)18-27-24-12-6-11-21(15-24)19-7-2-1-3-8-19;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;1-24-13-20(12-23-24)18-7-4-8-22(11-18)27-16-21(26)15-25-10-9-17-5-2-3-6-19(17)14-25/h2*2-14,16,26,33H,15,17-21H2,1H3;2*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,25-26,28H,1-2,6-7,12-15,17-19H2;1-12,15,23,26H,13-14,16-18H2;1-9,11,13-14,22,26H,10,12,15-17H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t4*26-;;;;/m1010..../s1
InChIKeyUKKHFZWPGNPBRM-HSHVELARSA-N
MW3340.29 g/mol
LogP32.84
Rot. Bonds62

About 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

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 (PubChem CID 161116683) has the molecular formula C210H232N20O19 and a molecular weight of 3340.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161116683
Molecular FormulaC210H232N20O19
Molecular Weight3340.29 g/mol
Exact Mass3337.78
IUPAC Name1-[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
SMILESCOc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(CNc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/4C29H31N3O3.C25H34N2O.C24H25NO2.C23H24N2O2.C22H25N3O2/c2*1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31;2*1-34-27-10-6-22(7-11-27)18-32-17-15-29(30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-16-14-23-4-2-3-5-25(23)19-31;28-25(19-27-15-14-22-9-3-4-10-23(22)18-27)17-26-24-11-5-8-21(16-24)13-12-20-6-1-2-7-20;26-23(17-25-14-13-20-9-4-5-10-22(20)16-25)18-27-24-12-6-11-21(15-24)19-7-2-1-3-8-19;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;1-24-13-20(12-23-24)18-7-4-8-22(11-18)27-16-21(26)15-25-10-9-17-5-2-3-6-19(17)14-25/h2*2-14,16,26,33H,15,17-21H2,1H3;2*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,25-26,28H,1-2,6-7,12-15,17-19H2;1-12,15,23,26H,13-14,16-18H2;1-9,11,13-14,22,26H,10,12,15-17H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t4*26-;;;;/m1010..../s1
InChIKeyUKKHFZWPGNPBRM-HSHVELARSA-N
XLogP32.84
TPSA403.31 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds62
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003340.29
LogP ≤ 532.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Analyze 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 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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol
CID 147366412
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 25385262
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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
CID 44530458
methyl 1-[3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl]piperidine-4-carboxylate
CID 45236545
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 166234870
1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2ccc(-c3ccc(OC[C@@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2ccc(-c3ccc(OC[C@H](O)CN4CCc5ccccc5C4)cc3)n2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@@H](O)CN3CCc4ccccc4C3)cc2)cc1.COc1ccc(Cn2nccc2-c2ccc(OC[C@H](O)CN3CCc4ccccc4C3)cc2)cc1.Cn1cc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.OC(CNc1cccc(CCC2CCCC2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2ccccc2)c1)CN1CCc2ccccc2C1.OC(COc1cccc(-c2cccnc2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 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?
The InChIKey is UKKHFZWPGNPBRM-HSHVELARSA-N. The full InChI is InChI=1S/4C29H31N3O3.C25H34N2O.C24H25NO2.C23H24N2O2.C22H25N3O2/c2*1-34-27-10-6-22(7-11-27)18-32-29(14-16-30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-17-15-23-4-2-3-5-25(23)19-31;2*1-34-27-10-6-22(7-11-27)18-32-17-15-29(30-32)24-8-12-28(13-9-24)35-21-26(33)20-31-16-14-23-4-2-3-5-25(23)19-31;28-25(19-27-15-14-22-9-3-4-10-23(22)18-27)17-26-24-11-5-8-21(16-24)13-12-20-6-1-2-7-20;26-23(17-25-14-13-20-9-4-5-10-22(20)16-25)18-27-24-12-6-11-21(15-24)19-7-2-1-3-8-19;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;1-24-13-20(12-23-24)18-7-4-8-22(11-18)27-16-21(26)15-25-10-9-17-5-2-3-6-19(17)14-25/h2*2-14,16,26,33H,15,17-21H2,1H3;2*2-13,15,17,26,33H,14,16,18-21H2,1H3;3-5,8-11,16,20,25-26,28H,1-2,6-7,12-15,17-19H2;1-12,15,23,26H,13-14,16-18H2;1-9,11,13-14,22,26H,10,12,15-17H2;2-8,11-13,21,26H,9-10,14-16H2,1H3/t4*26-;;;;/m1010..../s1.
What are the key properties of 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?
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 has a molecular weight of 3340.29 g/mol, XLogP of 32.84, 62 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161116683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).