(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide

C222H270ClF3N38O27S2 — CID 161396757

IUPAC(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCC(=O)CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.Cc1cc2ncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c(C)n2n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2cccc(Cl)c2[nH]1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2ncsc2c1
InChIInChI=1S/C26H34N2O4.C24H30N4O3.C23H28F3N5O2.C23H30N4O4S.C22H29N5O2.C21H22ClN3O2.C21H25N5O2.C21H27N5O2.C21H24N2O4.C20H21N3O2S/c1-20(29)17-27(2)14-15-32-25-9-5-8-22(16-25)26(31)11-10-24(30)19-28-13-12-21-6-3-4-7-23(21)18-28;1-17(29)28-14-21(15-28)26-24-12-19(8-10-25-24)23(31)7-6-22(30)16-27-11-9-18-4-2-3-5-20(18)13-27;24-23(25,26)14-31-10-16(11-31)7-19-8-21(29-15-28-19)22(33)27-9-20(32)13-30-6-5-17-3-1-2-4-18(17)12-30;1-32(30,31)27-13-17(14-27)10-21-11-19(6-8-24-21)23(29)25-12-22(28)16-26-9-7-18-4-2-3-5-20(18)15-26;1-26-11-16(12-26)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27;22-18-7-3-6-15-10-19(24-20(15)18)21(27)23-11-17(26)13-25-9-8-14-4-1-2-5-16(14)12-25;1-14-9-20-22-11-19(15(2)26(20)24-14)21(28)23-10-18(27)13-25-8-7-16-5-3-4-6-17(16)12-25;27-19(13-26-6-5-16-3-1-2-4-17(16)12-26)11-23-21(28)20-8-18(24-14-25-20)7-15-9-22-10-15;24-18(14-23-8-7-15-3-1-2-4-17(15)13-23)12-22-21(25)16-5-6-19-20(11-16)27-10-9-26-19;24-17(12-23-8-7-14-3-1-2-4-16(14)11-23)10-21-20(25)15-5-6-18-19(9-15)26-13-22-18/h3-9,16,24,30H,10-15,17-19H2,1-2H3;2-5,8,10,12,21-22,30H,6-7,9,11,13-16H2,1H3,(H,25,26);1-4,8,15-16,20,32H,5-7,9-14H2,(H,27,33);2-6,8,11,17,22,28H,7,9-10,12-16H2,1H3,(H,25,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);1-7,10,17,24,26H,8-9,11-13H2,(H,23,27);3-6,9,11,18,27H,7-8,10,12-13H2,1-2H3,(H,23,28);1-4,8,14-15,19,22,27H,5-7,9-13H2,(H,23,28);1-6,11,18,24H,7-10,12-14H2,(H,22,25);1-6,9,13,17,24H,7-8,10-12H2,(H,21,25)/t;22-;20-;22-;20-;17-;18-;19-;18-;17-/m.000000000/s1
InChIKeyVTRWZPJYCSYMFX-HNVAVZMBSA-N
MW4059.42 g/mol
LogP17.04
Rot. Bonds70

About (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide

(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide (PubChem CID 161396757) has the molecular formula C222H270ClF3N38O27S2 and a molecular weight of 4059.42 g/mol. Its IUPAC name is (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
PubChem CID161396757
Molecular FormulaC222H270ClF3N38O27S2
Molecular Weight4059.42 g/mol
Exact Mass4056.00
IUPAC Name(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide
SMILESCC(=O)CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.Cc1cc2ncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c(C)n2n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2cccc(Cl)c2[nH]1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2ncsc2c1
InChIInChI=1S/C26H34N2O4.C24H30N4O3.C23H28F3N5O2.C23H30N4O4S.C22H29N5O2.C21H22ClN3O2.C21H25N5O2.C21H27N5O2.C21H24N2O4.C20H21N3O2S/c1-20(29)17-27(2)14-15-32-25-9-5-8-22(16-25)26(31)11-10-24(30)19-28-13-12-21-6-3-4-7-23(21)18-28;1-17(29)28-14-21(15-28)26-24-12-19(8-10-25-24)23(31)7-6-22(30)16-27-11-9-18-4-2-3-5-20(18)13-27;24-23(25,26)14-31-10-16(11-31)7-19-8-21(29-15-28-19)22(33)27-9-20(32)13-30-6-5-17-3-1-2-4-18(17)12-30;1-32(30,31)27-13-17(14-27)10-21-11-19(6-8-24-21)23(29)25-12-22(28)16-26-9-7-18-4-2-3-5-20(18)15-26;1-26-11-16(12-26)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27;22-18-7-3-6-15-10-19(24-20(15)18)21(27)23-11-17(26)13-25-9-8-14-4-1-2-5-16(14)12-25;1-14-9-20-22-11-19(15(2)26(20)24-14)21(28)23-10-18(27)13-25-8-7-16-5-3-4-6-17(16)12-25;27-19(13-26-6-5-16-3-1-2-4-17(16)12-26)11-23-21(28)20-8-18(24-14-25-20)7-15-9-22-10-15;24-18(14-23-8-7-15-3-1-2-4-17(15)13-23)12-22-21(25)16-5-6-19-20(11-16)27-10-9-26-19;24-17(12-23-8-7-14-3-1-2-4-16(14)11-23)10-21-20(25)15-5-6-18-19(9-15)26-13-22-18/h3-9,16,24,30H,10-15,17-19H2,1-2H3;2-5,8,10,12,21-22,30H,6-7,9,11,13-16H2,1H3,(H,25,26);1-4,8,15-16,20,32H,5-7,9-14H2,(H,27,33);2-6,8,11,17,22,28H,7,9-10,12-16H2,1H3,(H,25,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);1-7,10,17,24,26H,8-9,11-13H2,(H,23,27);3-6,9,11,18,27H,7-8,10,12-13H2,1-2H3,(H,23,28);1-4,8,14-15,19,22,27H,5-7,9-13H2,(H,23,28);1-6,11,18,24H,7-10,12-14H2,(H,22,25);1-6,9,13,17,24H,7-8,10-12H2,(H,21,25)/t;22-;20-;22-;20-;17-;18-;19-;18-;17-/m.000000000/s1
InChIKeyVTRWZPJYCSYMFX-HNVAVZMBSA-N
XLogP17.04
TPSA799.86 Ų
H-Bond Donors21
H-Bond Acceptors55
Rotatable Bonds70
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004059.42
LogP ≤ 517.04
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1055

Analyze (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide with MolForge

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What is the IUPAC name of (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?
The IUPAC name of (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide (CID 161396757) is (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide is CC(=O)CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.Cc1cc2ncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c(C)n2n1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc2cccc(Cl)c2[nH]1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2ncsc2c1.
What is the InChIKey of (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?
The InChIKey is VTRWZPJYCSYMFX-HNVAVZMBSA-N. The full InChI is InChI=1S/C26H34N2O4.C24H30N4O3.C23H28F3N5O2.C23H30N4O4S.C22H29N5O2.C21H22ClN3O2.C21H25N5O2.C21H27N5O2.C21H24N2O4.C20H21N3O2S/c1-20(29)17-27(2)14-15-32-25-9-5-8-22(16-25)26(31)11-10-24(30)19-28-13-12-21-6-3-4-7-23(21)18-28;1-17(29)28-14-21(15-28)26-24-12-19(8-10-25-24)23(31)7-6-22(30)16-27-11-9-18-4-2-3-5-20(18)13-27;24-23(25,26)14-31-10-16(11-31)7-19-8-21(29-15-28-19)22(33)27-9-20(32)13-30-6-5-17-3-1-2-4-18(17)12-30;1-32(30,31)27-13-17(14-27)10-21-11-19(6-8-24-21)23(29)25-12-22(28)16-26-9-7-18-4-2-3-5-20(18)15-26;1-26-11-16(12-26)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27;22-18-7-3-6-15-10-19(24-20(15)18)21(27)23-11-17(26)13-25-9-8-14-4-1-2-5-16(14)12-25;1-14-9-20-22-11-19(15(2)26(20)24-14)21(28)23-10-18(27)13-25-8-7-16-5-3-4-6-17(16)12-25;27-19(13-26-6-5-16-3-1-2-4-17(16)12-26)11-23-21(28)20-8-18(24-14-25-20)7-15-9-22-10-15;24-18(14-23-8-7-15-3-1-2-4-17(15)13-23)12-22-21(25)16-5-6-19-20(11-16)27-10-9-26-19;24-17(12-23-8-7-14-3-1-2-4-16(14)11-23)10-21-20(25)15-5-6-18-19(9-15)26-13-22-18/h3-9,16,24,30H,10-15,17-19H2,1-2H3;2-5,8,10,12,21-22,30H,6-7,9,11,13-16H2,1H3,(H,25,26);1-4,8,15-16,20,32H,5-7,9-14H2,(H,27,33);2-6,8,11,17,22,28H,7,9-10,12-16H2,1H3,(H,25,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);1-7,10,17,24,26H,8-9,11-13H2,(H,23,27);3-6,9,11,18,27H,7-8,10,12-13H2,1-2H3,(H,23,28);1-4,8,14-15,19,22,27H,5-7,9-13H2,(H,23,28);1-6,11,18,24H,7-10,12-14H2,(H,22,25);1-6,9,13,17,24H,7-8,10-12H2,(H,21,25)/t;22-;20-;22-;20-;17-;18-;19-;18-;17-/m.000000000/s1.
What are the key properties of (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide?
(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide has a molecular weight of 4059.42 g/mol, XLogP of 17.04, 70 rotatable bonds, 21 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;7-chloro-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-indole-2-carboxamide;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzothiazole-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 161396757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).