(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

C219H279F6N33O26S — CID 159829129

IUPAC(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(Nc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1cnc(CC2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2n[nH]nc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C26H33F3N4O2.C26H34N4O3.C26H33N3O4.C25H31F3N4O2.C25H34N4O4S.C25H33N3O3.C24H31N3O3.C23H29N3O3.C19H21N5O2/c27-26(28,29)18-32-8-5-19(6-9-32)11-20-12-23(14-30-13-20)25(35)31-15-24(34)17-33-10-7-21-3-1-2-4-22(21)16-33;1-19(31)30-12-9-23(10-13-30)28-24-14-22(15-27-16-24)26(33)7-6-25(32)18-29-11-8-20-4-2-3-5-21(20)17-29;1-19(30)29-12-9-24(10-13-29)33-25-14-22(15-27-16-25)26(32)7-6-23(31)18-28-11-8-20-4-2-3-5-21(20)17-28;26-25(27,28)17-32-7-5-18(14-32)9-19-10-22(12-29-11-19)24(34)30-13-23(33)16-31-8-6-20-3-1-2-4-21(20)15-31;1-34(32,33)29-10-6-19(7-11-29)12-20-13-23(15-26-14-20)25(31)27-16-24(30)18-28-9-8-21-4-2-3-5-22(21)17-28;1-18-14-26-22(12-19-7-10-31-11-8-19)13-24(18)25(30)27-15-23(29)17-28-9-6-20-4-2-3-5-21(20)16-28;1-17-12-25-21(10-18-7-9-30-16-18)11-23(17)24(29)26-13-22(28)15-27-8-6-19-4-2-3-5-20(19)14-27;27-22(15-26-9-6-18-3-1-2-4-20(18)14-26)13-25-23(28)19-5-8-24-21(12-19)11-17-7-10-29-16-17;25-16(12-24-8-7-13-3-1-2-4-15(13)11-24)10-20-19(26)14-5-6-17-18(9-14)22-23-21-17/h1-4,12-14,19,24,34H,5-11,15-18H2,(H,31,35);2-5,14-16,23,25,28,32H,6-13,17-18H2,1H3;2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-15,19,24,30H,6-12,16-18H2,1H3,(H,27,31);2-5,13-14,19,23,29H,6-12,15-17H2,1H3,(H,27,30);2-5,11-12,18,22,28H,6-10,13-16H2,1H3,(H,26,29);1-5,8,12,17,22,27H,6-7,9-11,13-16H2,(H,25,28);1-6,9,16,25H,7-8,10-12H2,(H,20,26)(H,21,22,23)/t24-;25-;23-;18?,23-;24-;23-;18?,22-;17?,22-;16-/m000000000/s1
InChIKeyNNFRYMKWORWJAQ-YIEMYJRTSA-N
MW3935.90 g/mol
LogP20.43
Rot. Bonds66

About (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (PubChem CID 159829129) has the molecular formula C219H279F6N33O26S and a molecular weight of 3935.90 g/mol. Its IUPAC name is (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
PubChem CID159829129
Molecular FormulaC219H279F6N33O26S
Molecular Weight3935.90 g/mol
Exact Mass3933.11
IUPAC Name(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(Nc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1cnc(CC2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2n[nH]nc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C26H33F3N4O2.C26H34N4O3.C26H33N3O4.C25H31F3N4O2.C25H34N4O4S.C25H33N3O3.C24H31N3O3.C23H29N3O3.C19H21N5O2/c27-26(28,29)18-32-8-5-19(6-9-32)11-20-12-23(14-30-13-20)25(35)31-15-24(34)17-33-10-7-21-3-1-2-4-22(21)16-33;1-19(31)30-12-9-23(10-13-30)28-24-14-22(15-27-16-24)26(33)7-6-25(32)18-29-11-8-20-4-2-3-5-21(20)17-29;1-19(30)29-12-9-24(10-13-29)33-25-14-22(15-27-16-25)26(32)7-6-23(31)18-28-11-8-20-4-2-3-5-21(20)17-28;26-25(27,28)17-32-7-5-18(14-32)9-19-10-22(12-29-11-19)24(34)30-13-23(33)16-31-8-6-20-3-1-2-4-21(20)15-31;1-34(32,33)29-10-6-19(7-11-29)12-20-13-23(15-26-14-20)25(31)27-16-24(30)18-28-9-8-21-4-2-3-5-22(21)17-28;1-18-14-26-22(12-19-7-10-31-11-8-19)13-24(18)25(30)27-15-23(29)17-28-9-6-20-4-2-3-5-21(20)16-28;1-17-12-25-21(10-18-7-9-30-16-18)11-23(17)24(29)26-13-22(28)15-27-8-6-19-4-2-3-5-20(19)14-27;27-22(15-26-9-6-18-3-1-2-4-20(18)14-26)13-25-23(28)19-5-8-24-21(12-19)11-17-7-10-29-16-17;25-16(12-24-8-7-13-3-1-2-4-15(13)11-24)10-20-19(26)14-5-6-17-18(9-14)22-23-21-17/h1-4,12-14,19,24,34H,5-11,15-18H2,(H,31,35);2-5,14-16,23,25,28,32H,6-13,17-18H2,1H3;2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-15,19,24,30H,6-12,16-18H2,1H3,(H,27,31);2-5,13-14,19,23,29H,6-12,15-17H2,1H3,(H,27,30);2-5,11-12,18,22,28H,6-10,13-16H2,1H3,(H,26,29);1-5,8,12,17,22,27H,6-7,9-11,13-16H2,(H,25,28);1-6,9,16,25H,7-8,10-12H2,(H,20,26)(H,21,22,23)/t24-;25-;23-;18?,23-;24-;23-;18?,22-;17?,22-;16-/m000000000/s1
InChIKeyNNFRYMKWORWJAQ-YIEMYJRTSA-N
XLogP20.43
TPSA727.19 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds66
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003935.90
LogP ≤ 520.43
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

Analyze (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

CID 158978811
CID 158978811
CID 159321144
CID 159321144
CID 159395237
CID 159395237
CID 159585351
CID 159585351
CID 160411714
CID 160411714
CID 160969474
CID 160969474
CID 161172658
CID 161172658
CID 161480378
CID 161480378
CID 158128033
CID 158128033
5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-fluoro-5-(oxan-4-ylamino)phenyl]-4-hydroxypentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide;N-[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-(oxan-4-yloxy)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-yloxy)benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxolan-3-ylmethyl)benzamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoxaline-6-carboxamide
CID 159877831

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (CID 159829129) is (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is CC(=O)N1CCC(Nc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Cc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1cnc(CC2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2n[nH]nc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The InChIKey is NNFRYMKWORWJAQ-YIEMYJRTSA-N. The full InChI is InChI=1S/C26H33F3N4O2.C26H34N4O3.C26H33N3O4.C25H31F3N4O2.C25H34N4O4S.C25H33N3O3.C24H31N3O3.C23H29N3O3.C19H21N5O2/c27-26(28,29)18-32-8-5-19(6-9-32)11-20-12-23(14-30-13-20)25(35)31-15-24(34)17-33-10-7-21-3-1-2-4-22(21)16-33;1-19(31)30-12-9-23(10-13-30)28-24-14-22(15-27-16-24)26(33)7-6-25(32)18-29-11-8-20-4-2-3-5-21(20)17-29;1-19(30)29-12-9-24(10-13-29)33-25-14-22(15-27-16-25)26(32)7-6-23(31)18-28-11-8-20-4-2-3-5-21(20)17-28;26-25(27,28)17-32-7-5-18(14-32)9-19-10-22(12-29-11-19)24(34)30-13-23(33)16-31-8-6-20-3-1-2-4-21(20)15-31;1-34(32,33)29-10-6-19(7-11-29)12-20-13-23(15-26-14-20)25(31)27-16-24(30)18-28-9-8-21-4-2-3-5-22(21)17-28;1-18-14-26-22(12-19-7-10-31-11-8-19)13-24(18)25(30)27-15-23(29)17-28-9-6-20-4-2-3-5-21(20)16-28;1-17-12-25-21(10-18-7-9-30-16-18)11-23(17)24(29)26-13-22(28)15-27-8-6-19-4-2-3-5-20(19)14-27;27-22(15-26-9-6-18-3-1-2-4-20(18)14-26)13-25-23(28)19-5-8-24-21(12-19)11-17-7-10-29-16-17;25-16(12-24-8-7-13-3-1-2-4-15(13)11-24)10-20-19(26)14-5-6-17-18(9-14)22-23-21-17/h1-4,12-14,19,24,34H,5-11,15-18H2,(H,31,35);2-5,14-16,23,25,28,32H,6-13,17-18H2,1H3;2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-15,19,24,30H,6-12,16-18H2,1H3,(H,27,31);2-5,13-14,19,23,29H,6-12,15-17H2,1H3,(H,27,30);2-5,11-12,18,22,28H,6-10,13-16H2,1H3,(H,26,29);1-5,8,12,17,22,27H,6-7,9-11,13-16H2,(H,25,28);1-6,9,16,25H,7-8,10-12H2,(H,20,26)(H,21,22,23)/t24-;25-;23-;18?,23-;24-;23-;18?,22-;17?,22-;16-/m000000000/s1.
What are the key properties of (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
(4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide has a molecular weight of 3935.90 g/mol, XLogP of 20.43, 66 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5-[(1-acetylpiperidin-4-yl)amino]-3-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[5-(1-acetylpiperidin-4-yl)oxy-3-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]-2H-benzotriazole-5-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxolan-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 159829129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).