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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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

C227H297F3N30O28S — CID 158245203

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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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.CN(C)C(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.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/C30H43N5O3.C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H32N2O3.C24H32N4O3.C24H32N4O2.C24H31N3O5S.C23H30N4O2/c1-32(2)29(37)11-6-13-33-15-17-34(18-16-33)21-24-7-5-10-26(19-24)30(38)31-20-28(36)23-35-14-12-25-8-3-4-9-27(25)22-35;1-19(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;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28;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/h3-5,7-10,19,28,36H,6,11-18,20-23H2,1-2H3,(H,31,38);3-10,19,23,25,30H,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;2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);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;;;;;21-;23-;;17?,22-/m.....00.0/s1
InChIKeyGGANPIYGTJEZAP-YGNLLKGISA-N
MW3983.12 g/mol
LogP19.63
Rot. Bonds74

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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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 158245203) has the molecular formula C227H297F3N30O28S and a molecular weight of 3983.12 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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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 CID158245203
Molecular FormulaC227H297F3N30O28S
Molecular Weight3983.12 g/mol
Exact Mass3980.24
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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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.CN(C)C(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.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/C30H43N5O3.C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H32N2O3.C24H32N4O3.C24H32N4O2.C24H31N3O5S.C23H30N4O2/c1-32(2)29(37)11-6-13-33-15-17-34(18-16-33)21-24-7-5-10-26(19-24)30(38)31-20-28(36)23-35-14-12-25-8-3-4-9-27(25)22-35;1-19(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;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28;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/h3-5,7-10,19,28,36H,6,11-18,20-23H2,1-2H3,(H,31,38);3-10,19,23,25,30H,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;2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);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;;;;;21-;23-;;17?,22-/m.....00.0/s1
InChIKeyGGANPIYGTJEZAP-YGNLLKGISA-N
XLogP19.63
TPSA672.46 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds74
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003983.12
LogP ≤ 519.63
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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

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

Launch Full Analysis

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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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 158245203) 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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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.CN(C)C(=O)CCCN1CCN(Cc2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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 GGANPIYGTJEZAP-YGNLLKGISA-N. The full InChI is InChI=1S/C30H43N5O3.C26H35N3O3.C26H32N2O4.C25H30F3N3O3.C25H32N2O3.C24H32N4O3.C24H32N4O2.C24H31N3O5S.C23H30N4O2/c1-32(2)29(37)11-6-13-33-15-17-34(18-16-33)21-24-7-5-10-26(19-24)30(38)31-20-28(36)23-35-14-12-25-8-3-4-9-27(25)22-35;1-19(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;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28;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/h3-5,7-10,19,28,36H,6,11-18,20-23H2,1-2H3,(H,31,38);3-10,19,23,25,30H,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;2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);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;;;;;21-;23-;;17?,22-/m.....00.0/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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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 3983.12 g/mol, XLogP of 19.63, 74 rotatable bonds, 18 hydrogen bond donors, and 48 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]-3-[[4-[4-(dimethylamino)-4-oxobutyl]piperazin-1-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;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 158245203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).