(6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C147H150N26O20S — CID 161354917

IUPAC(6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C#N)c[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C#N)cn(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cn(CCC)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cn(CCOC(C)=O)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C40H37N7O6S.C37H40N6O6.C36H40N6O4.C34H33N7O4/c1-2-20-44-27-37(49)46-35(21-28-16-18-32(48)19-17-28)39(50)43(26-36(46)47(44)40(51)42-23-29-10-5-3-6-11-29)24-30-12-9-15-34-31(22-41)25-45(38(30)34)54(52,53)33-13-7-4-8-14-33;1-3-17-41-25-35(46)42-33(20-27-13-15-30(45)16-14-27)36(47)40(24-34(42)43(41)37(48)38-21-28-9-5-4-6-10-28)23-29-22-39(18-19-49-26(2)44)32-12-8-7-11-31(29)32;1-3-18-38-22-28(30-12-8-9-13-31(30)38)23-39-24-33-41(32(35(39)45)20-26-14-16-29(43)17-15-26)34(44)25-40(19-4-2)42(33)36(46)37-21-27-10-6-5-7-11-27;1-2-15-39-22-31(43)40-29(16-23-11-13-27(42)14-12-23)33(44)38(20-25-9-6-10-28-26(17-35)19-36-32(25)28)21-30(40)41(39)34(45)37-18-24-7-4-3-5-8-24/h2-19,25,35-36,48H,1,20-21,23-24,26-27H2,(H,42,51);3-16,22,33-34,45H,1,17-21,23-25H2,2H3,(H,38,48);4-17,22,32-33,43H,2-3,18-21,23-25H2,1H3,(H,37,46);2-14,19,29-30,36,42H,1,15-16,18,20-22H2,(H,37,45)/t35-,36-;33-,34-;32-,33-;29-,30-/m0000/s1
InChIKeyVOKJGBOMSZNWNG-KZYSKUNKSA-N
MW2633.05 g/mol
LogP15.81
Rot. Bonds39

About (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 161354917) has the molecular formula C147H150N26O20S and a molecular weight of 2633.05 g/mol. Its IUPAC name is (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID161354917
Molecular FormulaC147H150N26O20S
Molecular Weight2633.05 g/mol
Exact Mass2631.12
IUPAC Name(6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C#N)c[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C#N)cn(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cn(CCC)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cn(CCOC(C)=O)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C40H37N7O6S.C37H40N6O6.C36H40N6O4.C34H33N7O4/c1-2-20-44-27-37(49)46-35(21-28-16-18-32(48)19-17-28)39(50)43(26-36(46)47(44)40(51)42-23-29-10-5-3-6-11-29)24-30-12-9-15-34-31(22-41)25-45(38(30)34)54(52,53)33-13-7-4-8-14-33;1-3-17-41-25-35(46)42-33(20-27-13-15-30(45)16-14-27)36(47)40(24-34(42)43(41)37(48)38-21-28-9-5-4-6-10-28)23-29-22-39(18-19-49-26(2)44)32-12-8-7-11-31(29)32;1-3-18-38-22-28(30-12-8-9-13-31(30)38)23-39-24-33-41(32(35(39)45)20-26-14-16-29(43)17-15-26)34(44)25-40(19-4-2)42(33)36(46)37-21-27-10-6-5-7-11-27;1-2-15-39-22-31(43)40-29(16-23-11-13-27(42)14-12-23)33(44)38(20-25-9-6-10-28-26(17-35)19-36-32(25)28)21-30(40)41(39)34(45)37-18-24-7-4-3-5-8-24/h2-19,25,35-36,48H,1,20-21,23-24,26-27H2,(H,42,51);3-16,22,33-34,45H,1,17-21,23-25H2,2H3,(H,38,48);4-17,22,32-33,43H,2-3,18-21,23-25H2,1H3,(H,37,46);2-14,19,29-30,36,42H,1,15-16,18,20-22H2,(H,37,45)/t35-,36-;33-,34-;32-,33-;29-,30-/m0000/s1
InChIKeyVOKJGBOMSZNWNG-KZYSKUNKSA-N
XLogP15.81
TPSA524.32 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002633.05
LogP ≤ 515.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 161354917) is (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C#N)c[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C#N)cn(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cn(CCC)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cn(CCOC(C)=O)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is VOKJGBOMSZNWNG-KZYSKUNKSA-N. The full InChI is InChI=1S/C40H37N7O6S.C37H40N6O6.C36H40N6O4.C34H33N7O4/c1-2-20-44-27-37(49)46-35(21-28-16-18-32(48)19-17-28)39(50)43(26-36(46)47(44)40(51)42-23-29-10-5-3-6-11-29)24-30-12-9-15-34-31(22-41)25-45(38(30)34)54(52,53)33-13-7-4-8-14-33;1-3-17-41-25-35(46)42-33(20-27-13-15-30(45)16-14-27)36(47)40(24-34(42)43(41)37(48)38-21-28-9-5-4-6-10-28)23-29-22-39(18-19-49-26(2)44)32-12-8-7-11-31(29)32;1-3-18-38-22-28(30-12-8-9-13-31(30)38)23-39-24-33-41(32(35(39)45)20-26-14-16-29(43)17-15-26)34(44)25-40(19-4-2)42(33)36(46)37-21-27-10-6-5-7-11-27;1-2-15-39-22-31(43)40-29(16-23-11-13-27(42)14-12-23)33(44)38(20-25-9-6-10-28-26(17-35)19-36-32(25)28)21-30(40)41(39)34(45)37-18-24-7-4-3-5-8-24/h2-19,25,35-36,48H,1,20-21,23-24,26-27H2,(H,42,51);3-16,22,33-34,45H,1,17-21,23-25H2,2H3,(H,38,48);4-17,22,32-33,43H,2-3,18-21,23-25H2,1H3,(H,37,46);2-14,19,29-30,36,42H,1,15-16,18,20-22H2,(H,37,45)/t35-,36-;33-,34-;32-,33-;29-,30-/m0000/s1.
What are the key properties of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 2633.05 g/mol, XLogP of 15.81, 39 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-[[1-(benzenesulfonyl)-3-cyanoindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;2-[3-[[(6S,9aS)-1-(benzylcarbamoyl)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]indol-1-yl]ethyl acetate;(6S,9aS)-N-benzyl-8-[(3-cyano-1H-indol-7-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-8-[(1-propylindol-3-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 161354917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).