1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide

C173H222F3N21O22S — CID 158376787

IUPAC1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
SMILESCC(=O)CN(C)Cc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CCC(Oc2ccc(C(=O)CCC(O)CN3CCc4ccccc4C3)cc2)C1.CC(C)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNCC2)c1
InChIInChI=1S/C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H32N2O3.C24H32N4O2.C24H31N3O5S.C23H30N4O2/c1-19(2)29-14-12-25(18-29)32-24-9-7-21(8-10-24)26(31)27-15-23(30)17-28-13-11-20-5-3-4-6-22(20)16-28;1-19(29)28-15-13-25(18-28)32-24-9-6-21(7-10-24)26(31)11-8-23(30)17-27-14-12-20-4-2-3-5-22(20)16-27;26-25(27,28)17-31-12-10-23(16-31)34-22-7-5-19(6-8-22)24(33)29-13-21(32)15-30-11-9-18-3-1-2-4-20(18)14-30;1-19(28)15-26(2)16-20-6-5-9-22(14-20)25(30)11-10-24(29)18-27-13-12-21-7-3-4-8-23(21)17-27;29-23(17-28-12-8-19-3-1-2-4-21(19)16-28)15-27-24(30)20-7-11-26-22(14-20)13-18-5-9-25-10-6-18;1-33(30,31)27-13-11-23(17-27)32-22-8-6-19(7-9-22)24(29)25-14-21(28)16-26-12-10-18-4-2-3-5-20(18)15-26;28-22(16-27-10-7-18-3-1-2-4-20(18)15-27)14-26-23(29)19-6-9-25-21(12-19)11-17-5-8-24-13-17/h3-10,19,23,25,30H,11-18H2,1-2H3,(H,27,31);2-7,9-10,23,25,30H,8,11-18H2,1H3;1-8,21,23,32H,9-17H2,(H,29,33);3-9,14,24,29H,10-13,15-18H2,1-2H3;1-4,7,11,14,18,23,25,29H,5-6,8-10,12-13,15-17H2,(H,27,30);2-9,21,23,28H,10-17H2,1H3,(H,25,29);1-4,6,9,12,17,22,24,28H,5,7-8,10-11,13-16H2,(H,26,29)/t;;;;23-;;17?,22-/m....0.0/s1
InChIKeyGVHLLYHZORNSBA-UGHIXSSCSA-N
MW3036.86 g/mol
LogP16.11
Rot. Bonds56

About 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide

1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide (PubChem CID 158376787) has the molecular formula C173H222F3N21O22S and a molecular weight of 3036.86 g/mol. Its IUPAC name is 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

Compound Name1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
PubChem CID158376787
Molecular FormulaC173H222F3N21O22S
Molecular Weight3036.86 g/mol
Exact Mass3034.66
IUPAC Name1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
SMILESCC(=O)CN(C)Cc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CCC(Oc2ccc(C(=O)CCC(O)CN3CCc4ccccc4C3)cc2)C1.CC(C)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNCC2)c1
InChIInChI=1S/C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H32N2O3.C24H32N4O2.C24H31N3O5S.C23H30N4O2/c1-19(2)29-14-12-25(18-29)32-24-9-7-21(8-10-24)26(31)27-15-23(30)17-28-13-11-20-5-3-4-6-22(20)16-28;1-19(29)28-15-13-25(18-28)32-24-9-6-21(7-10-24)26(31)11-8-23(30)17-27-14-12-20-4-2-3-5-22(20)16-27;26-25(27,28)17-31-12-10-23(16-31)34-22-7-5-19(6-8-22)24(33)29-13-21(32)15-30-11-9-18-3-1-2-4-20(18)14-30;1-19(28)15-26(2)16-20-6-5-9-22(14-20)25(30)11-10-24(29)18-27-13-12-21-7-3-4-8-23(21)17-27;29-23(17-28-12-8-19-3-1-2-4-21(19)16-28)15-27-24(30)20-7-11-26-22(14-20)13-18-5-9-25-10-6-18;1-33(30,31)27-13-11-23(17-27)32-22-8-6-19(7-9-22)24(29)25-14-21(28)16-26-12-10-18-4-2-3-5-20(18)15-26;28-22(16-27-10-7-18-3-1-2-4-20(18)15-27)14-26-23(29)19-6-9-25-21(12-19)11-17-5-8-24-13-17/h3-10,19,23,25,30H,11-18H2,1-2H3,(H,27,31);2-7,9-10,23,25,30H,8,11-18H2,1H3;1-8,21,23,32H,9-17H2,(H,29,33);3-9,14,24,29H,10-13,15-18H2,1-2H3;1-4,7,11,14,18,23,25,29H,5-6,8-10,12-13,15-17H2,(H,27,30);2-9,21,23,28H,10-17H2,1H3,(H,25,29);1-4,6,9,12,17,22,24,28H,5,7-8,10-11,13-16H2,(H,26,29)/t;;;;23-;;17?,22-/m....0.0/s1
InChIKeyGVHLLYHZORNSBA-UGHIXSSCSA-N
XLogP16.11
TPSA515.17 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds56
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003036.86
LogP ≤ 516.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Analyze 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide with MolForge

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Related Compounds

CID 157232373
CID 157232373
4-Tert-butyl-2-(1-methylpiperidin-4-yl)oxypyridine;3-(4-tert-butylphenoxy)-1-methylsulfonylpyrrolidine;3-(4-tert-butylphenoxy)-1-propan-2-ylpyrrolidine;1-[3-(4-tert-butylphenoxy)pyrrolidin-1-yl]ethanone;3-(4-tert-butylphenoxy)-1-(2,2,2-trifluoroethyl)pyrrolidine;2-[(3-tert-butylphenyl)methyl-methylamino]acetamide;4-tert-butyl-2-(piperidin-4-ylmethyl)pyridine;4-tert-butyl-2-(pyrrolidin-3-ylmethyl)pyridine;4-tert-butyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine
CID 157238991
CID 158245203
CID 158245203
CID 158309969
CID 158309969
CID 158453014
CID 158453014
CID 158502304
CID 158502304
[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-[3-(methylamino)propoxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone;[(1S,4S)-5-[(1S)-1-[4-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 158651132
bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
CID 158745896
CID 159395237
CID 159395237
CID 159481517
CID 159481517
CID 159530796
CID 159530796
6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
CID 159535453

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The IUPAC name of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide (CID 158376787) is 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide is CC(=O)CN(C)Cc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CCC(Oc2ccc(C(=O)CCC(O)CN3CCc4ccccc4C3)cc2)C1.CC(C)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCC(O)CN3CCc4ccccc4C3)cc2)C1.O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc(OC2CCN(CC(F)(F)F)C2)cc1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNCC2)c1.
What is the InChIKey of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
The InChIKey is GVHLLYHZORNSBA-UGHIXSSCSA-N. The full InChI is InChI=1S/C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H32N2O3.C24H32N4O2.C24H31N3O5S.C23H30N4O2/c1-19(2)29-14-12-25(18-29)32-24-9-7-21(8-10-24)26(31)27-15-23(30)17-28-13-11-20-5-3-4-6-22(20)16-28;1-19(29)28-15-13-25(18-28)32-24-9-6-21(7-10-24)26(31)11-8-23(30)17-27-14-12-20-4-2-3-5-22(20)16-27;26-25(27,28)17-31-12-10-23(16-31)34-22-7-5-19(6-8-22)24(33)29-13-21(32)15-30-11-9-18-3-1-2-4-20(18)14-30;1-19(28)15-26(2)16-20-6-5-9-22(14-20)25(30)11-10-24(29)18-27-13-12-21-7-3-4-8-23(21)17-27;29-23(17-28-12-8-19-3-1-2-4-21(19)16-28)15-27-24(30)20-7-11-26-22(14-20)13-18-5-9-25-10-6-18;1-33(30,31)27-13-11-23(17-27)32-22-8-6-19(7-9-22)24(29)25-14-21(28)16-26-12-10-18-4-2-3-5-20(18)15-26;28-22(16-27-10-7-18-3-1-2-4-20(18)15-27)14-26-23(29)19-6-9-25-21(12-19)11-17-5-8-24-13-17/h3-10,19,23,25,30H,11-18H2,1-2H3,(H,27,31);2-7,9-10,23,25,30H,8,11-18H2,1H3;1-8,21,23,32H,9-17H2,(H,29,33);3-9,14,24,29H,10-13,15-18H2,1-2H3;1-4,7,11,14,18,23,25,29H,5-6,8-10,12-13,15-17H2,(H,27,30);2-9,21,23,28H,10-17H2,1H3,(H,25,29);1-4,6,9,12,17,22,24,28H,5,7-8,10-11,13-16H2,(H,26,29)/t;;;;23-;;17?,22-/m....0.0/s1.
What are the key properties of 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide?
1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide has a molecular weight of 3036.86 g/mol, XLogP of 16.11, 56 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 158376787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).