N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide

C163H215F3N30O18 — CID 158705414

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCN(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCOCC2)c1
InChIInChI=1S/C24H30F3N5O2.C24H31N3O3.2C23H31N5O2.C23H33N5O2.C23H30N4O3.C23H29N3O4/c25-24(26,27)15-32-7-5-17(12-32)9-20-10-22(30-16-29-20)23(34)28-11-21(33)14-31-8-6-18-3-1-2-4-19(18)13-31;28-23(17-27-10-6-19-3-1-2-4-21(19)16-27)15-26-24(29)20-5-9-25-22(14-20)13-18-7-11-30-12-8-18;1-27-8-6-17(13-27)10-20-11-22(26-16-25-20)23(30)24-12-21(29)15-28-9-7-18-4-2-3-5-19(18)14-28;29-21(15-28-10-7-18-3-1-2-4-19(18)14-28)13-25-23(30)22-12-20(26-16-27-22)11-17-5-8-24-9-6-17;1-26(2)12-13-27(3)22-14-19(8-10-24-22)23(30)25-15-21(29)17-28-11-9-18-6-4-5-7-20(18)16-28;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17;27-20(16-26-8-5-17-3-1-2-4-18(17)15-26)13-25-23(28)19-11-22(14-24-12-19)30-21-6-9-29-10-7-21/h1-4,10,16-17,21,33H,5-9,11-15H2,(H,28,34);1-5,9,14,18,23,28H,6-8,10-13,15-17H2,(H,26,29);2-5,11,16-17,21,29H,6-10,12-15H2,1H3,(H,24,30);1-4,12,16-17,21,24,29H,5-11,13-15H2,(H,25,30);4-8,10,14,21,29H,9,11-13,15-17H2,1-3H3,(H,25,30);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29);1-4,11-12,14,20-21,27H,5-10,13,15-16H2,(H,25,28)/t17?,21-;23-;17?,21-;3*21-;20-/m0100010/s1
InChIKeyIIAZABZQOZATHA-ZCYZJIIMSA-N
MW2939.70 g/mol
LogP11.15
Rot. Bonds52

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 158705414) has the molecular formula C163H215F3N30O18 and a molecular weight of 2939.70 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
PubChem CID158705414
Molecular FormulaC163H215F3N30O18
Molecular Weight2939.70 g/mol
Exact Mass2937.68
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCN(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCOCC2)c1
InChIInChI=1S/C24H30F3N5O2.C24H31N3O3.2C23H31N5O2.C23H33N5O2.C23H30N4O3.C23H29N3O4/c25-24(26,27)15-32-7-5-17(12-32)9-20-10-22(30-16-29-20)23(34)28-11-21(33)14-31-8-6-18-3-1-2-4-19(18)13-31;28-23(17-27-10-6-19-3-1-2-4-21(19)16-27)15-26-24(29)20-5-9-25-22(14-20)13-18-7-11-30-12-8-18;1-27-8-6-17(13-27)10-20-11-22(26-16-25-20)23(30)24-12-21(29)15-28-9-7-18-4-2-3-5-19(18)14-28;29-21(15-28-10-7-18-3-1-2-4-19(18)14-28)13-25-23(30)22-12-20(26-16-27-22)11-17-5-8-24-9-6-17;1-26(2)12-13-27(3)22-14-19(8-10-24-22)23(30)25-15-21(29)17-28-11-9-18-6-4-5-7-20(18)16-28;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17;27-20(16-26-8-5-17-3-1-2-4-18(17)15-26)13-25-23(28)19-11-22(14-24-12-19)30-21-6-9-29-10-7-21/h1-4,10,16-17,21,33H,5-9,11-15H2,(H,28,34);1-5,9,14,18,23,28H,6-8,10-13,15-17H2,(H,26,29);2-5,11,16-17,21,29H,6-10,12-15H2,1H3,(H,24,30);1-4,12,16-17,21,24,29H,5-11,13-15H2,(H,25,30);4-8,10,14,21,29H,9,11-13,15-17H2,1-3H3,(H,25,30);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29);1-4,11-12,14,20-21,27H,5-10,13,15-16H2,(H,25,28)/t17?,21-;23-;17?,21-;3*21-;20-/m0100010/s1
InChIKeyIIAZABZQOZATHA-ZCYZJIIMSA-N
XLogP11.15
TPSA571.69 Ų
H-Bond Donors15
H-Bond Acceptors41
Rotatable Bonds52
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002939.70
LogP ≤ 511.15
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1041

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[[2-[5-(1-Ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 123579583
4-[[2-[(2R)-2-[[6-[4-(5-amino-6-carbamoylpyridin-2-yl)piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]pyrimidine-4-carbonyl]amino]propoxy]-1-cyanocyclopropyl]methoxy]-6-[4-[[2-amino-5-(1-methylimidazol-4-yl)pyridin-3-yl]oxymethyl]piperidin-1-yl]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
CID 126683597
N-[4-methyl-3-[2-[2-[(2S)-4-[4-[4-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyridin-2-yl]morpholin-3-yl]pyrrolidin-2-yl]ethoxy]-6-morpholin-4-ylpyridin-4-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 130425780
(8S)-8-ethyl-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178289
(8S)-8-ethyl-3-[[2-(2-hydroxyethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178290
(8S)-8-ethyl-3-[[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178344
(8S)-8-ethyl-3-[[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 156359454
(8S)-3-[[2-[2-hydroxyethyl(methyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-8-propyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 156359587
(8S)-8-ethyl-3-[[2-(3-hydroxypropylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 156359615
bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
CID 157124343
N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 157126534
CID 157232373
CID 157232373

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide (CID 158705414) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide is CN(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCOCC2)ncn1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCOCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNCC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCOCC2)c1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is IIAZABZQOZATHA-ZCYZJIIMSA-N. The full InChI is InChI=1S/C24H30F3N5O2.C24H31N3O3.2C23H31N5O2.C23H33N5O2.C23H30N4O3.C23H29N3O4/c25-24(26,27)15-32-7-5-17(12-32)9-20-10-22(30-16-29-20)23(34)28-11-21(33)14-31-8-6-18-3-1-2-4-19(18)13-31;28-23(17-27-10-6-19-3-1-2-4-21(19)16-27)15-26-24(29)20-5-9-25-22(14-20)13-18-7-11-30-12-8-18;1-27-8-6-17(13-27)10-20-11-22(26-16-25-20)23(30)24-12-21(29)15-28-9-7-18-4-2-3-5-19(18)14-28;29-21(15-28-10-7-18-3-1-2-4-19(18)14-28)13-25-23(30)22-12-20(26-16-27-22)11-17-5-8-24-9-6-17;1-26(2)12-13-27(3)22-14-19(8-10-24-22)23(30)25-15-21(29)17-28-11-9-18-6-4-5-7-20(18)16-28;28-21(15-27-8-5-18-3-1-2-4-19(18)14-27)13-24-23(29)22-12-20(25-16-26-22)11-17-6-9-30-10-7-17;27-20(16-26-8-5-17-3-1-2-4-18(17)15-26)13-25-23(28)19-11-22(14-24-12-19)30-21-6-9-29-10-7-21/h1-4,10,16-17,21,33H,5-9,11-15H2,(H,28,34);1-5,9,14,18,23,28H,6-8,10-13,15-17H2,(H,26,29);2-5,11,16-17,21,29H,6-10,12-15H2,1H3,(H,24,30);1-4,12,16-17,21,24,29H,5-11,13-15H2,(H,25,30);4-8,10,14,21,29H,9,11-13,15-17H2,1-3H3,(H,25,30);1-4,12,16-17,21,28H,5-11,13-15H2,(H,24,29);1-4,11-12,14,20-21,27H,5-10,13,15-16H2,(H,25,28)/t17?,21-;23-;17?,21-;3*21-;20-/m0100010/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 2939.70 g/mol, XLogP of 11.15, 52 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158705414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).