2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide

C237H313F3N40O28S — CID 158453014

IUPAC2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN(C)CCOc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cc(CC2CCOCC2)ncn1.CNCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.Cc1c(NC2CCOCC2)ncnc1C(=O)CC[C@H](O)CN1CCc2ccccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CCNCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCNCC2)c1
InChIInChI=1S/C25H31F3N4O2.C25H32N4O3.C25H34N4O2.C24H32N4O4S.2C24H32N4O3.C23H30N4O3.C23H31N3O3.C22H31N5O2.C22H28N4O3/c26-25(27,28)17-32-9-6-18(14-32)11-22-12-20(5-8-29-22)24(34)30-13-23(33)16-31-10-7-19-3-1-2-4-21(19)15-31;1-18(30)29-11-7-19(15-29)12-23-13-21(6-9-26-23)25(32)27-14-24(31)17-28-10-8-20-4-2-3-5-22(20)16-28;30-24(18-29-14-10-20-3-1-2-4-22(20)17-29)16-28-25(31)21-9-13-27-23(15-21)6-5-19-7-11-26-12-8-19;1-33(31,32)28-11-7-18(15-28)12-22-13-20(6-9-25-22)24(30)26-14-23(29)17-27-10-8-19-4-2-3-5-21(19)16-27;1-27(15-22(29)16-28-9-6-19-4-2-3-5-20(19)14-28)24(30)23-13-21(25-17-26-23)12-18-7-10-31-11-8-18;1-17-23(25-16-26-24(17)27-20-9-12-31-13-10-20)22(30)7-6-21(29)15-28-11-8-18-4-2-3-5-19(18)14-28;28-20(16-27-12-8-17-3-1-2-4-19(17)15-27)14-26-23(29)18-5-11-25-22(13-18)30-21-6-9-24-10-7-21;1-25(2)13-14-29-23-15-19(9-11-24-23)22(28)8-7-21(27)17-26-12-10-18-5-3-4-6-20(18)16-26;1-23-10-12-26(2)21-13-18(7-9-24-21)22(29)25-14-20(28)16-27-11-8-17-5-3-4-6-19(17)15-27;27-20(13-26-7-5-17-3-1-2-4-18(17)12-26)11-23-22(28)21-10-19(24-15-25-21)9-16-6-8-29-14-16/h1-5,8,12,18,23,33H,6-7,9-11,13-17H2,(H,30,34);2-6,9,13,19,24,31H,7-8,10-12,14-17H2,1H3,(H,27,32);1-4,9,13,15,19,24,26,30H,5-8,10-12,14,16-18H2,(H,28,31);2-6,9,13,18,23,29H,7-8,10-12,14-17H2,1H3,(H,26,30);2-5,13,17-18,22,29H,6-12,14-16H2,1H3;2-5,16,20-21,29H,6-15H2,1H3,(H,25,26,27);1-5,11,13,20-21,24,28H,6-10,12,14-16H2,(H,26,29);3-6,9,11,15,21,27H,7-8,10,12-14,16-17H2,1-2H3;3-7,9,13,20,23,28H,8,10-12,14-16H2,1-2H3,(H,25,29);1-4,10,15-16,20,27H,5-9,11-14H2,(H,23,28)/t18?,23-;19?,24-;24-;18?,23-;22-;21-;20-;21-;20-;16?,20-/m0000000000/s1
InChIKeyHEFOSOZTGYXLPU-UPCYHRTGSA-N
MW4259.42 g/mol
LogP18.07
Rot. Bonds79

About 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide

2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 158453014) has the molecular formula C237H313F3N40O28S and a molecular weight of 4259.42 g/mol. Its IUPAC name is 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
PubChem CID158453014
Molecular FormulaC237H313F3N40O28S
Molecular Weight4259.42 g/mol
Exact Mass4256.40
IUPAC Name2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN(C)CCOc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cc(CC2CCOCC2)ncn1.CNCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.Cc1c(NC2CCOCC2)ncnc1C(=O)CC[C@H](O)CN1CCc2ccccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CCNCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCNCC2)c1
InChIInChI=1S/C25H31F3N4O2.C25H32N4O3.C25H34N4O2.C24H32N4O4S.2C24H32N4O3.C23H30N4O3.C23H31N3O3.C22H31N5O2.C22H28N4O3/c26-25(27,28)17-32-9-6-18(14-32)11-22-12-20(5-8-29-22)24(34)30-13-23(33)16-31-10-7-19-3-1-2-4-21(19)15-31;1-18(30)29-11-7-19(15-29)12-23-13-21(6-9-26-23)25(32)27-14-24(31)17-28-10-8-20-4-2-3-5-22(20)16-28;30-24(18-29-14-10-20-3-1-2-4-22(20)17-29)16-28-25(31)21-9-13-27-23(15-21)6-5-19-7-11-26-12-8-19;1-33(31,32)28-11-7-18(15-28)12-22-13-20(6-9-25-22)24(30)26-14-23(29)17-27-10-8-19-4-2-3-5-21(19)16-27;1-27(15-22(29)16-28-9-6-19-4-2-3-5-20(19)14-28)24(30)23-13-21(25-17-26-23)12-18-7-10-31-11-8-18;1-17-23(25-16-26-24(17)27-20-9-12-31-13-10-20)22(30)7-6-21(29)15-28-11-8-18-4-2-3-5-19(18)14-28;28-20(16-27-12-8-17-3-1-2-4-19(17)15-27)14-26-23(29)18-5-11-25-22(13-18)30-21-6-9-24-10-7-21;1-25(2)13-14-29-23-15-19(9-11-24-23)22(28)8-7-21(27)17-26-12-10-18-5-3-4-6-20(18)16-26;1-23-10-12-26(2)21-13-18(7-9-24-21)22(29)25-14-20(28)16-27-11-8-17-5-3-4-6-19(17)15-27;27-20(13-26-7-5-17-3-1-2-4-18(17)12-26)11-23-22(28)21-10-19(24-15-25-21)9-16-6-8-29-14-16/h1-5,8,12,18,23,33H,6-7,9-11,13-17H2,(H,30,34);2-6,9,13,19,24,31H,7-8,10-12,14-17H2,1H3,(H,27,32);1-4,9,13,15,19,24,26,30H,5-8,10-12,14,16-18H2,(H,28,31);2-6,9,13,18,23,29H,7-8,10-12,14-17H2,1H3,(H,26,30);2-5,13,17-18,22,29H,6-12,14-16H2,1H3;2-5,16,20-21,29H,6-15H2,1H3,(H,25,26,27);1-5,11,13,20-21,24,28H,6-10,12,14-16H2,(H,26,29);3-6,9,11,15,21,27H,7-8,10,12-14,16-17H2,1-2H3;3-7,9,13,20,23,28H,8,10-12,14-16H2,1-2H3,(H,25,29);1-4,10,15-16,20,27H,5-9,11-14H2,(H,23,28)/t18?,23-;19?,24-;24-;18?,23-;22-;21-;20-;21-;20-;16?,20-/m0000000000/s1
InChIKeyHEFOSOZTGYXLPU-UPCYHRTGSA-N
XLogP18.07
TPSA822.10 Ų
H-Bond Donors21
H-Bond Acceptors58
Rotatable Bonds79
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004259.42
LogP ≤ 518.07
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1058

Analyze 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide with MolForge

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What is the IUPAC name of 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide (CID 158453014) is 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN(C)CCOc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN(C[C@H](O)CN1CCc2ccccc2C1)C(=O)c1cc(CC2CCOCC2)ncn1.CNCCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CS(=O)(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.Cc1c(NC2CCOCC2)ncnc1C(=O)CC[C@H](O)CN1CCc2ccccc2C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCN(CC(F)(F)F)C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CCC2CCNCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCNCC2)c1.
What is the InChIKey of 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
The InChIKey is HEFOSOZTGYXLPU-UPCYHRTGSA-N. The full InChI is InChI=1S/C25H31F3N4O2.C25H32N4O3.C25H34N4O2.C24H32N4O4S.2C24H32N4O3.C23H30N4O3.C23H31N3O3.C22H31N5O2.C22H28N4O3/c26-25(27,28)17-32-9-6-18(14-32)11-22-12-20(5-8-29-22)24(34)30-13-23(33)16-31-10-7-19-3-1-2-4-21(19)15-31;1-18(30)29-11-7-19(15-29)12-23-13-21(6-9-26-23)25(32)27-14-24(31)17-28-10-8-20-4-2-3-5-22(20)16-28;30-24(18-29-14-10-20-3-1-2-4-22(20)17-29)16-28-25(31)21-9-13-27-23(15-21)6-5-19-7-11-26-12-8-19;1-33(31,32)28-11-7-18(15-28)12-22-13-20(6-9-25-22)24(30)26-14-23(29)17-27-10-8-19-4-2-3-5-21(19)16-27;1-27(15-22(29)16-28-9-6-19-4-2-3-5-20(19)14-28)24(30)23-13-21(25-17-26-23)12-18-7-10-31-11-8-18;1-17-23(25-16-26-24(17)27-20-9-12-31-13-10-20)22(30)7-6-21(29)15-28-11-8-18-4-2-3-5-19(18)14-28;28-20(16-27-12-8-17-3-1-2-4-19(17)15-27)14-26-23(29)18-5-11-25-22(13-18)30-21-6-9-24-10-7-21;1-25(2)13-14-29-23-15-19(9-11-24-23)22(28)8-7-21(27)17-26-12-10-18-5-3-4-6-20(18)16-26;1-23-10-12-26(2)21-13-18(7-9-24-21)22(29)25-14-20(28)16-27-11-8-17-5-3-4-6-19(17)15-27;27-20(13-26-7-5-17-3-1-2-4-18(17)12-26)11-23-22(28)21-10-19(24-15-25-21)9-16-6-8-29-14-16/h1-5,8,12,18,23,33H,6-7,9-11,13-17H2,(H,30,34);2-6,9,13,19,24,31H,7-8,10-12,14-17H2,1H3,(H,27,32);1-4,9,13,15,19,24,26,30H,5-8,10-12,14,16-18H2,(H,28,31);2-6,9,13,18,23,29H,7-8,10-12,14-17H2,1H3,(H,26,30);2-5,13,17-18,22,29H,6-12,14-16H2,1H3;2-5,16,20-21,29H,6-15H2,1H3,(H,25,26,27);1-5,11,13,20-21,24,28H,6-10,12,14-16H2,(H,26,29);3-6,9,11,15,21,27H,7-8,10,12-14,16-17H2,1-2H3;3-7,9,13,20,23,28H,8,10-12,14-16H2,1-2H3,(H,25,29);1-4,10,15-16,20,27H,5-9,11-14H2,(H,23,28)/t18?,23-;19?,24-;24-;18?,23-;22-;21-;20-;21-;20-;16?,20-/m0000000000/s1.
What are the key properties of 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide?
2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 4259.42 g/mol, XLogP of 18.07, 79 rotatable bonds, 21 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-4-hydroxypentan-1-one;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-piperidin-4-ylethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-piperidin-4-yloxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 158453014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).