4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide

C177H237N33O21 — CID 160903422

IUPAC4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(C)ccc4C3)ccn2)CC1.CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(N(C)C)c2)CC1.CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3Cc4ccccc4C(O)C3)ccn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(N3CCN(C)CC3)c2)CC1.Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1cc(CC3COC3)ncn1)C2.Cc1cccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(CC3COC3)ncn1)C2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(CC2CCNC2)c1
InChIInChI=1S/C30H43N7O3.C28H39N5O3.C27H36N4O3.C26H34N4O4.C22H29N5O2.2C22H28N4O3/c1-22(38)36-11-8-25(9-12-36)32-26-17-28(33-29(18-26)37-15-13-34(2)14-16-37)30(40)31-19-27(39)21-35-10-7-23-5-3-4-6-24(23)20-35;1-20(34)33-12-8-21(9-13-33)14-22-15-26(30-27(16-22)31(2)3)28(36)29-17-25(35)19-32-11-10-23-6-4-5-7-24(23)18-32;1-19-3-4-24-17-30(10-8-22(24)13-19)18-26(33)16-29-27(34)23-5-9-28-25(15-23)14-21-6-11-31(12-7-21)20(2)32;1-18(31)30-10-7-19(8-11-30)12-22-13-20(6-9-27-22)26(34)28-14-23(32)16-29-15-21-4-2-3-5-24(21)25(33)17-29;28-21(15-27-8-6-17-3-1-2-4-18(17)14-27)13-24-22(29)19-10-20(26-25-12-19)9-16-5-7-23-11-16;1-15-2-3-18-10-26(5-4-17(18)6-15)11-20(27)9-23-22(28)21-8-19(24-14-25-21)7-16-12-29-13-16;1-15-3-2-4-17-10-26(6-5-20(15)17)11-19(27)9-23-22(28)21-8-18(24-14-25-21)7-16-12-29-13-16/h3-6,17-18,25,27,39H,7-16,19-21H2,1-2H3,(H,31,40)(H,32,33);4-7,15-16,21,25,35H,8-14,17-19H2,1-3H3,(H,29,36);3-5,9,13,15,21,26,33H,6-8,10-12,14,16-18H2,1-2H3,(H,29,34);2-6,9,13,19,23,25,32-33H,7-8,10-12,14-17H2,1H3,(H,28,34);1-4,10,12,16,21,23,28H,5-9,11,13-15H2,(H,24,29);2-3,6,8,14,16,20,27H,4-5,7,9-13H2,1H3,(H,23,28);2-4,8,14,16,19,27H,5-7,9-13H2,1H3,(H,23,28)/t27-;25-;26-;23-,25?;16?,21-;20-;19-/m0000000/s1
InChIKeySPUSMEVMGXCEPF-CGAICOPASA-N
MW3163.05 g/mol
LogP10.39
Rot. Bonds51

About 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide

4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 160903422) has the molecular formula C177H237N33O21 and a molecular weight of 3163.05 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
PubChem CID160903422
Molecular FormulaC177H237N33O21
Molecular Weight3163.05 g/mol
Exact Mass3160.85
IUPAC Name4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(C)ccc4C3)ccn2)CC1.CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(N(C)C)c2)CC1.CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3Cc4ccccc4C(O)C3)ccn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(N3CCN(C)CC3)c2)CC1.Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1cc(CC3COC3)ncn1)C2.Cc1cccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(CC3COC3)ncn1)C2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(CC2CCNC2)c1
InChIInChI=1S/C30H43N7O3.C28H39N5O3.C27H36N4O3.C26H34N4O4.C22H29N5O2.2C22H28N4O3/c1-22(38)36-11-8-25(9-12-36)32-26-17-28(33-29(18-26)37-15-13-34(2)14-16-37)30(40)31-19-27(39)21-35-10-7-23-5-3-4-6-24(23)20-35;1-20(34)33-12-8-21(9-13-33)14-22-15-26(30-27(16-22)31(2)3)28(36)29-17-25(35)19-32-11-10-23-6-4-5-7-24(23)18-32;1-19-3-4-24-17-30(10-8-22(24)13-19)18-26(33)16-29-27(34)23-5-9-28-25(15-23)14-21-6-11-31(12-7-21)20(2)32;1-18(31)30-10-7-19(8-11-30)12-22-13-20(6-9-27-22)26(34)28-14-23(32)16-29-15-21-4-2-3-5-24(21)25(33)17-29;28-21(15-27-8-6-17-3-1-2-4-18(17)14-27)13-24-22(29)19-10-20(26-25-12-19)9-16-5-7-23-11-16;1-15-2-3-18-10-26(5-4-17(18)6-15)11-20(27)9-23-22(28)21-8-19(24-14-25-21)7-16-12-29-13-16;1-15-3-2-4-17-10-26(6-5-20(15)17)11-19(27)9-23-22(28)21-8-18(24-14-25-21)7-16-12-29-13-16/h3-6,17-18,25,27,39H,7-16,19-21H2,1-2H3,(H,31,40)(H,32,33);4-7,15-16,21,25,35H,8-14,17-19H2,1-3H3,(H,29,36);3-5,9,13,15,21,26,33H,6-8,10-12,14,16-18H2,1-2H3,(H,29,34);2-6,9,13,19,23,25,32-33H,7-8,10-12,14-17H2,1H3,(H,28,34);1-4,10,12,16,21,23,28H,5-9,11,13-15H2,(H,24,29);2-3,6,8,14,16,20,27H,4-5,7,9-13H2,1H3,(H,23,28);2-4,8,14,16,19,27H,5-7,9-13H2,1H3,(H,23,28)/t27-;25-;26-;23-,25?;16?,21-;20-;19-/m0000000/s1
InChIKeySPUSMEVMGXCEPF-CGAICOPASA-N
XLogP10.39
TPSA650.60 Ų
H-Bond Donors17
H-Bond Acceptors43
Rotatable Bonds51
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003163.05
LogP ≤ 510.39
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1043

Analyze 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 152996960
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 158465715
6-[(1-acetylpiperidin-4-yl)amino]-N-[2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 123608891
6-[(1-acetylazetidin-3-yl)methyl]-2-tert-butyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;6-[(1-acetylpiperidin-4-yl)methyl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide;(2S)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxolan-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(piperidin-4-ylmethyl)pyridine-2-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide
CID 161293179
1-[4-[[2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-pyridinyl]amino]piperidin-1-yl]ethanone;1-[4-[[2-(dimethylamino)-6-propan-2-yl-4-pyridinyl]methyl]piperidin-1-yl]ethanone;3-[(1-methylpyrrolidin-3-yl)methyl]-5-propan-2-ylpyridazine;3-(oxan-4-ylmethyl)-5-propan-2-ylpyridazine;5-propan-2-yl-3-(pyrrolidin-3-ylmethyl)pyridazine
CID 158959974
2-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-4-carboxamide
CID 118553870
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 146253808
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide
CID 146843257
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]pyrimidine-4-carboxamide
CID 147382402
6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-4-carboxamide
CID 118554065
N-[(2S)-3-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-hydroxypropyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide
CID 162012287
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide (CID 160903422) is 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4cc(C)ccc4C3)ccn2)CC1.CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(N(C)C)c2)CC1.CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3Cc4ccccc4C(O)C3)ccn2)CC1.CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)nc(N3CCN(C)CC3)c2)CC1.Cc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1cc(CC3COC3)ncn1)C2.Cc1cccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(CC3COC3)ncn1)C2.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cnnc(CC2CCNC2)c1.
What is the InChIKey of 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is SPUSMEVMGXCEPF-CGAICOPASA-N. The full InChI is InChI=1S/C30H43N7O3.C28H39N5O3.C27H36N4O3.C26H34N4O4.C22H29N5O2.2C22H28N4O3/c1-22(38)36-11-8-25(9-12-36)32-26-17-28(33-29(18-26)37-15-13-34(2)14-16-37)30(40)31-19-27(39)21-35-10-7-23-5-3-4-6-24(23)20-35;1-20(34)33-12-8-21(9-13-33)14-22-15-26(30-27(16-22)31(2)3)28(36)29-17-25(35)19-32-11-10-23-6-4-5-7-24(23)18-32;1-19-3-4-24-17-30(10-8-22(24)13-19)18-26(33)16-29-27(34)23-5-9-28-25(15-23)14-21-6-11-31(12-7-21)20(2)32;1-18(31)30-10-7-19(8-11-30)12-22-13-20(6-9-27-22)26(34)28-14-23(32)16-29-15-21-4-2-3-5-24(21)25(33)17-29;28-21(15-27-8-6-17-3-1-2-4-18(17)14-27)13-24-22(29)19-10-20(26-25-12-19)9-16-5-7-23-11-16;1-15-2-3-18-10-26(5-4-17(18)6-15)11-20(27)9-23-22(28)21-8-19(24-14-25-21)7-16-12-29-13-16;1-15-3-2-4-17-10-26(6-5-20(15)17)11-19(27)9-23-22(28)21-8-18(24-14-25-21)7-16-12-29-13-16/h3-6,17-18,25,27,39H,7-16,19-21H2,1-2H3,(H,31,40)(H,32,33);4-7,15-16,21,25,35H,8-14,17-19H2,1-3H3,(H,29,36);3-5,9,13,15,21,26,33H,6-8,10-12,14,16-18H2,1-2H3,(H,29,34);2-6,9,13,19,23,25,32-33H,7-8,10-12,14-17H2,1H3,(H,28,34);1-4,10,12,16,21,23,28H,5-9,11,13-15H2,(H,24,29);2-3,6,8,14,16,20,27H,4-5,7,9-13H2,1H3,(H,23,28);2-4,8,14,16,19,27H,5-7,9-13H2,1H3,(H,23,28)/t27-;25-;26-;23-,25?;16?,21-;20-;19-/m0000000/s1.
What are the key properties of 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide?
4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 3163.05 g/mol, XLogP of 10.39, 51 rotatable bonds, 17 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide;4-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(dimethylamino)pyridine-2-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;2-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyridazine-4-carboxamide;N-[(2S)-2-hydroxy-3-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-2-hydroxy-3-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 160903422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).