(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C33H35N7O4 — CID 59471530

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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-[(3-methyl-2H-indazol-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 59471530) has the molecular formula C33H35N7O4 and a molecular weight of 593.69 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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: 59471530
• Molecular Formula: C33H35N7O4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.28
• IUPAC Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-7-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C)[nH]nc34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H35N7O4/c1-3-16-38-21-30(42)39-28(17-23-12-14-26(41)15-13-23)32(43)37(19-25-10-7-11-27-22(2)35-36-31(25)27)20-29(39)40(38)33(44)34-18-24-8-5-4-6-9-24/h3-15,28-29,41H,1,16-21H2,2H3,(H,34,44)(H,35,36)/t28-,29-/m0/s1
• InChIKey: LVWJGRQYUUSWAT-VMPREFPWSA-N
• XLogP: 3.31
• TPSA: 125.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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 59471530) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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(Cc3cccc4c(C)[nH]nc34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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 LVWJGRQYUUSWAT-VMPREFPWSA-N. The full InChI is InChI=1S/C33H35N7O4/c1-3-16-38-21-30(42)39-28(17-23-12-14-26(41)15-13-23)32(43)37(19-25-10-7-11-27-22(2)35-36-31(25)27)20-29(39)40(38)33(44)34-18-24-8-5-4-6-9-24/h3-15,28-29,41H,1,16-21H2,2H3,(H,34,44)(H,35,36)/t28-,29-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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-[(3-methyl-2H-indazol-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 593.69 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(3-methyl-2H-indazol-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 59471530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).