(6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C69H75N15O9 — CID 143145430

About (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145430) has the molecular formula C69H75N15O9 and a molecular weight of 1258.45 g/mol. Its IUPAC name is (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145430
• Molecular Formula: C69H75N15O9
• Molecular Weight: 1258.45 g/mol
• Exact Mass: 1257.59
• IUPAC Name: (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCn1ncc2ccc(CN3C[C@H]4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(OC5CN(CCn6ncc7cccc(CN8C[C@H]9N(C(=O)CN(C)N9C(=O)NCc9ccccc9)[C@@H](Cc9ccc(O)cc9)C8=O)c76)CCO5)cc4)C3=O)cc21
• InChI: InChI=1S/C69H75N15O9/c1-4-28-79-57-35-51(18-23-52(57)38-72-79)40-77-42-60-81(62(86)44-74(2)83(60)68(90)70-36-49-12-7-5-8-13-49)58(66(77)88)34-48-21-26-56(27-22-48)93-64-46-76(31-32-92-64)29-30-80-65-53(39-73-80)16-11-17-54(65)41-78-43-61-82(59(67(78)89)33-47-19-24-55(85)25-20-47)63(87)45-75(3)84(61)69(91)71-37-50-14-9-6-10-15-50/h4-27,35,38-39,58-61,64,85H,1,28-34,36-37,40-46H2,2-3H3,(H,70,90)(H,71,91)/t58-,59-,60-,61-,64?/m0/s1
• InChIKey: GUEBSCASYGZDDC-YCJVQPIRSA-N
• XLogP: 5.38
• TPSA: 229.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145430) is (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCn1ncc2ccc(CN3C[C@H]4N(C(=O)CN(C)N4C(=O)NCc4ccccc4)[C@@H](Cc4ccc(OC5CN(CCn6ncc7cccc(CN8C[C@H]9N(C(=O)CN(C)N9C(=O)NCc9ccccc9)[C@@H](Cc9ccc(O)cc9)C8=O)c76)CCO5)cc4)C3=O)cc21.

What is the InChIKey of (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is GUEBSCASYGZDDC-YCJVQPIRSA-N. The full InChI is InChI=1S/C69H75N15O9/c1-4-28-79-57-35-51(18-23-52(57)38-72-79)40-77-42-60-81(62(86)44-74(2)83(60)68(90)70-36-49-12-7-5-8-13-49)58(66(77)88)34-48-21-26-56(27-22-48)93-64-46-76(31-32-92-64)29-30-80-65-53(39-73-80)16-11-17-54(65)41-78-43-61-82(59(67(78)89)33-47-19-24-55(85)25-20-47)63(87)45-75(3)84(61)69(91)71-37-50-14-9-6-10-15-50/h4-27,35,38-39,58-61,64,85H,1,28-34,36-37,40-46H2,2-3H3,(H,70,90)(H,71,91)/t58-,59-,60-,61-,64?/m0/s1.

What are the key properties of (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 1258.45 g/mol, XLogP of 5.38, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-[[4-[4-[2-[7-[[(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]ethyl]morpholin-2-yl]oxyphenyl]methyl]-N-benzyl-2-methyl-4,7-dioxo-8-[(1-prop-2-enylindazol-6-yl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).