(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

C212H272F3N33O26 — CID 158978811

IUPAC(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1cnc(CC2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(OC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1ncc(CC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cn1nc(NC2CCOCC2)cc1C(=O)NCC(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
InChIInChI=1S/C26H33N3O4.C25H31F3N4O2.C25H33N3O3.C24H32N4O2.C24H31N3O4.C24H31N3O3.C23H29N3O3.C22H31N5O3.C19H21N5O2/c1-19(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;1-18-14-26-22(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;1-17-23(11-19(13-26-17)10-18-6-8-25-12-18)24(30)27-14-22(29)16-28-9-7-20-4-2-3-5-21(20)15-28;1-17-13-25-23(31-21-7-10-30-11-8-21)12-22(17)24(29)26-14-20(28)16-27-9-6-18-4-2-3-5-19(18)15-27;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;1-26-20(12-21(25-26)24-18-7-10-30-11-8-18)22(29)23-13-19(28)15-27-9-6-16-4-2-3-5-17(16)14-27;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/h2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-14,19,23,29H,6-12,15-17H2,1H3,(H,27,30);2-5,11,13,18,22,25,29H,6-10,12,14-16H2,1H3,(H,27,30);2-5,12-13,20-21,28H,6-11,14-16H2,1H3,(H,26,29);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);2-5,12,18-19,28H,6-11,13-15H2,1H3,(H,23,29)(H,24,25);1-6,9,16,25H,7-8,10-12H2,(H,20,26)(H,21,22,23)/t23-;18?,23-;23-;18?,22-;20-;18?,22-;17?,22-;;16-/m0000000.0/s1
InChIKeyJOSRPPRADDLUBE-DCZISOTJSA-N
MW3755.71 g/mol
LogP18.00
Rot. Bonds63

About (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide

(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (PubChem CID 158978811) has the molecular formula C212H272F3N33O26 and a molecular weight of 3755.71 g/mol. Its IUPAC name is (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
PubChem CID158978811
Molecular FormulaC212H272F3N33O26
Molecular Weight3755.71 g/mol
Exact Mass3753.09
IUPAC Name(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
SMILESCC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1cnc(CC2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(OC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1ncc(CC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cn1nc(NC2CCOCC2)cc1C(=O)NCC(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
InChIInChI=1S/C26H33N3O4.C25H31F3N4O2.C25H33N3O3.C24H32N4O2.C24H31N3O4.C24H31N3O3.C23H29N3O3.C22H31N5O3.C19H21N5O2/c1-19(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;1-18-14-26-22(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;1-17-23(11-19(13-26-17)10-18-6-8-25-12-18)24(30)27-14-22(29)16-28-9-7-20-4-2-3-5-21(20)15-28;1-17-13-25-23(31-21-7-10-30-11-8-21)12-22(17)24(29)26-14-20(28)16-27-9-6-18-4-2-3-5-19(18)15-27;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;1-26-20(12-21(25-26)24-18-7-10-30-11-8-18)22(29)23-13-19(28)15-27-9-6-16-4-2-3-5-17(16)14-27;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/h2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-14,19,23,29H,6-12,15-17H2,1H3,(H,27,30);2-5,11,13,18,22,25,29H,6-10,12,14-16H2,1H3,(H,27,30);2-5,12-13,20-21,28H,6-11,14-16H2,1H3,(H,26,29);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);2-5,12,18-19,28H,6-11,13-15H2,1H3,(H,23,29)(H,24,25);1-6,9,16,25H,7-8,10-12H2,(H,20,26)(H,21,22,23)/t23-;18?,23-;23-;18?,22-;20-;18?,22-;17?,22-;;16-/m0000000.0/s1
InChIKeyJOSRPPRADDLUBE-DCZISOTJSA-N
XLogP18.00
TPSA722.94 Ų
H-Bond Donors20
H-Bond Acceptors49
Rotatable Bonds63
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003755.71
LogP ≤ 518.00
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1049

Analyze (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide (CID 158978811) is (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is CC(=O)N1CCC(Oc2cncc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1cnc(CC2CCOC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(CC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1cnc(OC2CCOCC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cc1ncc(CC2CCNC2)cc1C(=O)NC[C@H](O)CN1CCc2ccccc2C1.Cn1nc(NC2CCOCC2)cc1C(=O)NCC(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.
What is the InChIKey of (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
The InChIKey is JOSRPPRADDLUBE-DCZISOTJSA-N. The full InChI is InChI=1S/C26H33N3O4.C25H31F3N4O2.C25H33N3O3.C24H32N4O2.C24H31N3O4.C24H31N3O3.C23H29N3O3.C22H31N5O3.C19H21N5O2/c1-19(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;1-18-14-26-22(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;1-17-23(11-19(13-26-17)10-18-6-8-25-12-18)24(30)27-14-22(29)16-28-9-7-20-4-2-3-5-21(20)15-28;1-17-13-25-23(31-21-7-10-30-11-8-21)12-22(17)24(29)26-14-20(28)16-27-9-6-18-4-2-3-5-19(18)15-27;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;1-26-20(12-21(25-26)24-18-7-10-30-11-8-18)22(29)23-13-19(28)15-27-9-6-16-4-2-3-5-17(16)14-27;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/h2-5,14-16,23-24,31H,6-13,17-18H2,1H3;1-4,10-12,18,23,33H,5-9,13-17H2,(H,30,34);2-5,13-14,19,23,29H,6-12,15-17H2,1H3,(H,27,30);2-5,11,13,18,22,25,29H,6-10,12,14-16H2,1H3,(H,27,30);2-5,12-13,20-21,28H,6-11,14-16H2,1H3,(H,26,29);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);2-5,12,18-19,28H,6-11,13-15H2,1H3,(H,23,29)(H,24,25);1-6,9,16,25H,7-8,10-12H2,(H,20,26)(H,21,22,23)/t23-;18?,23-;23-;18?,22-;20-;18?,22-;17?,22-;;16-/m0000000.0/s1.
What are the key properties of (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide?
(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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide has a molecular weight of 3755.71 g/mol, XLogP of 18.00, 63 rotatable bonds, 20 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-methyl-3-(oxan-4-ylamino)pyrazole-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-(oxan-4-yloxy)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]-2-methyl-5-(pyrrolidin-3-ylmethyl)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)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 158978811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).