(6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C153H154N26O20S — CID 158815433

IUPAC(6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-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(Cc3cccc4cc[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(Cc5cccc(N)c5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(Cc5cccc([N+](=O)[O-])c5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(S(=O)(=O)c5ccc(C)cc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C40H39N7O6.C40H41N7O4.C40H40N6O6S.C33H34N6O4/c1-2-19-44-27-37(49)45-35(22-28-14-16-34(48)17-15-28)39(50)43(26-36(45)46(44)40(51)41-23-29-8-4-3-5-9-29)25-32-12-7-11-31-18-20-42(38(31)32)24-30-10-6-13-33(21-30)47(52)53;1-2-19-45-27-37(49)46-35(22-28-14-16-34(48)17-15-28)39(50)44(26-36(46)47(45)40(51)42-23-29-8-4-3-5-9-29)25-32-12-7-11-31-18-20-43(38(31)32)24-30-10-6-13-33(41)21-30;1-3-21-43-27-37(48)45-35(23-29-14-16-33(47)17-15-29)39(49)42(26-36(45)46(43)40(50)41-24-30-8-5-4-6-9-30)25-32-11-7-10-31-20-22-44(38(31)32)53(51,52)34-18-12-28(2)13-19-34;1-2-17-37-22-30(41)38-28(18-23-11-13-27(40)14-12-23)32(42)36(20-26-10-6-9-25-15-16-34-31(25)26)21-29(38)39(37)33(43)35-19-24-7-4-3-5-8-24/h2-18,20-21,35-36,48H,1,19,22-27H2,(H,41,51);2-18,20-21,35-36,48H,1,19,22-27,41H2,(H,42,51);3-20,22,35-36,47H,1,21,23-27H2,2H3,(H,41,50);2-16,28-29,34,40H,1,17-22H2,(H,35,43)/t3*35-,36-;28-,29-/m0000/s1
InChIKeyIVFBAVCFATWEIU-NTGOTDSTSA-N
MW2709.14 g/mol
LogP17.99
Rot. Bonds39

About (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 158815433) has the molecular formula C153H154N26O20S and a molecular weight of 2709.14 g/mol. Its IUPAC name is (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID158815433
Molecular FormulaC153H154N26O20S
Molecular Weight2709.14 g/mol
Exact Mass2707.16
IUPAC Name(6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-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(Cc3cccc4cc[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(Cc5cccc(N)c5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(Cc5cccc([N+](=O)[O-])c5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(S(=O)(=O)c5ccc(C)cc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C40H39N7O6.C40H41N7O4.C40H40N6O6S.C33H34N6O4/c1-2-19-44-27-37(49)45-35(22-28-14-16-34(48)17-15-28)39(50)43(26-36(45)46(44)40(51)41-23-29-8-4-3-5-9-29)25-32-12-7-11-31-18-20-42(38(31)32)24-30-10-6-13-33(21-30)47(52)53;1-2-19-45-27-37(49)46-35(22-28-14-16-34(48)17-15-28)39(50)44(26-36(46)47(45)40(51)42-23-29-8-4-3-5-9-29)25-32-12-7-11-31-18-20-43(38(31)32)24-30-10-6-13-33(41)21-30;1-3-21-43-27-37(48)45-35(23-29-14-16-33(47)17-15-29)39(49)42(26-36(45)46(43)40(50)41-24-30-8-5-4-6-9-30)25-32-11-7-10-31-20-22-44(38(31)32)53(51,52)34-18-12-28(2)13-19-34;1-2-17-37-22-30(41)38-28(18-23-11-13-27(40)14-12-23)32(42)36(20-26-10-6-9-25-15-16-34-31(25)26)21-29(38)39(37)33(43)35-19-24-7-4-3-5-8-24/h2-18,20-21,35-36,48H,1,19,22-27H2,(H,41,51);2-18,20-21,35-36,48H,1,19,22-27,41H2,(H,42,51);3-20,22,35-36,47H,1,21,23-27H2,2H3,(H,41,50);2-16,28-29,34,40H,1,17-22H2,(H,35,43)/t3*35-,36-;28-,29-/m0000/s1
InChIKeyIVFBAVCFATWEIU-NTGOTDSTSA-N
XLogP17.99
TPSA519.60 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms200
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002709.14
LogP ≤ 517.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 158815433) is (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-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(Cc3cccc4cc[nH]c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(Cc5cccc(N)c5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(Cc5cccc([N+](=O)[O-])c5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4ccn(S(=O)(=O)c5ccc(C)cc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is IVFBAVCFATWEIU-NTGOTDSTSA-N. The full InChI is InChI=1S/C40H39N7O6.C40H41N7O4.C40H40N6O6S.C33H34N6O4/c1-2-19-44-27-37(49)45-35(22-28-14-16-34(48)17-15-28)39(50)43(26-36(45)46(44)40(51)41-23-29-8-4-3-5-9-29)25-32-12-7-11-31-18-20-42(38(31)32)24-30-10-6-13-33(21-30)47(52)53;1-2-19-45-27-37(49)46-35(22-28-14-16-34(48)17-15-28)39(50)44(26-36(46)47(45)40(51)42-23-29-8-4-3-5-9-29)25-32-12-7-11-31-18-20-43(38(31)32)24-30-10-6-13-33(41)21-30;1-3-21-43-27-37(48)45-35(23-29-14-16-33(47)17-15-29)39(49)42(26-36(45)46(43)40(50)41-24-30-8-5-4-6-9-30)25-32-11-7-10-31-20-22-44(38(31)32)53(51,52)34-18-12-28(2)13-19-34;1-2-17-37-22-30(41)38-28(18-23-11-13-27(40)14-12-23)32(42)36(20-26-10-6-9-25-15-16-34-31(25)26)21-29(38)39(37)33(43)35-19-24-7-4-3-5-8-24/h2-18,20-21,35-36,48H,1,19,22-27H2,(H,41,51);2-18,20-21,35-36,48H,1,19,22-27,41H2,(H,42,51);3-20,22,35-36,47H,1,21,23-27H2,2H3,(H,41,50);2-16,28-29,34,40H,1,17-22H2,(H,35,43)/t3*35-,36-;28-,29-/m0000/s1.
What are the key properties of (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 2709.14 g/mol, XLogP of 17.99, 39 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-[[1-[(3-aminophenyl)methyl]indol-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;(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(1H-indol-7-ylmethyl)-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]-8-[[1-(4-methylphenyl)sulfonylindol-7-yl]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]-8-[[1-[(3-nitrophenyl)methyl]indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 158815433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).