(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C38H41N7O5 — CID 89065629

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89065629) has the molecular formula C38H41N7O5 and a molecular weight of 675.79 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 89065629
• Molecular Formula: C38H41N7O5
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.32
• IUPAC Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=C=C(/C=C\NC)NC(=O)c1cccc(CN2C[C@H]3N(C(=O)CN(CC=C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)c1
• InChI: InChI=1S/C38H41N7O5/c1-4-20-43-26-35(47)44-33(22-27-14-16-32(46)17-15-27)37(49)42(25-34(44)45(43)38(50)40-23-28-10-7-6-8-11-28)24-29-12-9-13-30(21-29)36(48)41-31(5-2)18-19-39-3/h4,6-19,21,33-34,39,46H,1-2,20,22-26H2,3H3,(H,40,50)(H,41,48)/b19-18-/t33-,34-/m0/s1
• InChIKey: DTBDDLQHYGIPMO-IJVSSLBESA-N
• XLogP: 3.26
• TPSA: 137.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89065629) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C=C(/C=C\NC)NC(=O)c1cccc(CN2C[C@H]3N(C(=O)CN(CC=C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)c1.

What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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 DTBDDLQHYGIPMO-IJVSSLBESA-N. The full InChI is InChI=1S/C38H41N7O5/c1-4-20-43-26-35(47)44-33(22-27-14-16-32(46)17-15-27)37(49)42(25-34(44)45(43)38(50)40-23-28-10-7-6-8-11-28)24-29-12-9-13-30(21-29)36(48)41-31(5-2)18-19-39-3/h4,6-19,21,33-34,39,46H,1-2,20,22-26H2,3H3,(H,40,50)(H,41,48)/b19-18-/t33-,34-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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 675.79 g/mol, XLogP of 3.26, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-[[(4Z)-5-(methylamino)penta-1,2,4-trien-3-yl]carbamoyl]phenyl]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 89065629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).