About 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate
3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate (PubChem CID 160635416) has the molecular formula C172H165Cl7N26O24
and a molecular weight of 3228.54 g/mol. Its IUPAC name is 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate.
Frequently Asked Questions
What is the IUPAC name of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
The IUPAC name of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate (CID 160635416) is 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
The canonical SMILES for 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate is CC(=O)N1CCc2cc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)ccc2C1.CCC(=O)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.CCC(=O)OC(C)(C)COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](C)C(C)C)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1C[C@@H](O)[C@@H](C)C1.COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OCC(C)O.C[C@@H]1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.
What is the InChIKey of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
The InChIKey is RILZTTIAKSPMDM-FSWMTKRRSA-N. The full InChI is InChI=1S/C29H31ClN4O4.2C26H26ClN3O5.C24H23ClN4O3.C23H19ClN4O2.C22H20ClN5O.C22H20ClN3O4/c1-18(2)19(3)29(36)38-24-11-12-32(16-24)25-10-9-23(14-27(25)37-4)33-17-31-34-15-21(13-26(34)28(33)35)20-5-7-22(30)8-6-20;2*1-5-24(31)35-26(2,3)15-34-22-11-10-20(13-23(22)33-4)29-16-28-30-14-18(12-21(30)25(29)32)17-6-8-19(27)9-7-17;1-15-11-27(13-22(15)30)20-8-7-19(10-23(20)32-2)28-14-26-29-12-17(9-21(29)24(28)31)16-3-5-18(25)6-4-16;1-15(29)26-9-8-17-10-21(7-4-18(17)12-26)27-14-25-28-13-19(11-22(28)23(27)30)16-2-5-20(24)6-3-16;1-15-8-9-26(12-15)21-7-6-19(11-24-21)27-14-25-28-13-17(10-20(28)22(27)29)16-2-4-18(23)5-3-16;1-14(27)12-30-20-8-7-18(10-21(20)29-2)25-13-24-26-11-16(9-19(26)22(25)28)15-3-5-17(23)6-4-15/h5-10,13-15,17-19,24H,11-12,16H2,1-4H3;2*6-14,16H,5,15H2,1-4H3;3-10,12,14-15,22,30H,11,13H2,1-2H3;2-7,10-11,13-14H,8-9,12H2,1H3;2-7,10-11,13-15H,8-9,12H2,1H3;3-11,13-14,27H,12H2,1-2H3/t19-,24+;;;15-,22+;;15-;/m0..0.1./s1.
What are the key properties of 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate has a molecular weight of 3228.54 g/mol, XLogP of 30.04, 38 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3,4-dihydro-1H-isoquinolin-6-yl)-6-(4-chlorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-[(3S,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;6-(4-chlorophenyl)-3-[6-[(3R)-3-methylpyrrolidin-1-yl]-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-one;bis([1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl] propanoate);[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 160635416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).