About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate (PubChem CID 161027792) has the molecular formula C145H158N30O19
and a molecular weight of 2625.05 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate.
Frequently Asked Questions
What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate?
The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate (CID 161027792) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate.
What is the SMILES notation for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate?
The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate is C#CCn1ncc2ccc(CN3C[C@H]4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)cc21.CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c3cnn4CCN3CCCCC3)C[C@@H]2N1C(=O)NCc1ccccc1.CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4cnn(CCN5CCOCC5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.COC(=O)c1ccccc1Cn1ncc2c(CN3C[C@H]4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(O)cc4)C3=O)cccc21.
What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate?
The InChIKey is TZFJCLSYDREQDI-MMUFDFJISA-N. The full InChI is InChI=1S/C39H39N7O6.C37H44N8O4.C36H42N8O5.C33H33N7O4/c1-42-25-36(48)45-34(19-26-15-17-30(47)18-16-26)37(49)43(24-35(45)46(42)39(51)40-20-27-9-4-3-5-10-27)22-28-12-8-14-33-32(28)21-41-44(33)23-29-11-6-7-13-31(29)38(50)52-2;1-40-26-35(47)44-33(21-27-13-15-30(46)16-14-27)36(48)42(25-34(44)45(40)37(49)38-22-28-9-4-2-5-10-28)24-29-11-8-12-32-31(29)23-39-43(32)20-19-41-17-6-3-7-18-41;1-39-25-33(46)43-31(20-26-10-12-30(45)13-11-26)35(47)41(24-32(43)44(39)36(48)37-21-27-6-3-2-4-7-27)23-29-9-5-8-28-22-38-42(34(28)29)15-14-40-16-18-49-19-17-40;1-3-15-38-28-17-25(9-12-26(28)19-35-38)20-37-21-30-39(29(32(37)43)16-23-10-13-27(41)14-11-23)31(42)22-36(2)40(30)33(44)34-18-24-7-5-4-6-8-24/h3-18,21,34-35,47H,19-20,22-25H2,1-2H3,(H,40,51);2,4-5,8-16,23,33-34,46H,3,6-7,17-22,24-26H2,1H3,(H,38,49);2-13,22,31-32,45H,14-21,23-25H2,1H3,(H,37,48);1,4-14,17,19,29-30,41H,15-16,18,20-22H2,2H3,(H,34,44)/t34-,35-;33-,34-;31-,32-;29-,30-/m0000/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate?
(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate has a molecular weight of 2625.05 g/mol, XLogP of 11.98, 34 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[[1-(2-piperidin-1-ylethyl)indazol-4-yl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1-prop-2-ynylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[[1-(2-morpholin-4-ylethyl)indazol-7-yl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methyl 2-[[4-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indazol-1-yl]methyl]benzoate is sourced from PubChem (CID 161027792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).