3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide

C40H41N5O5 — CID 157288827

About 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide

3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide (PubChem CID 157288827) has the molecular formula C40H41N5O5 and a molecular weight of 671.80 g/mol. Its IUPAC name is 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide.

Molecular Properties

• Compound Name: 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide
• PubChem CID: 157288827
• Molecular Formula: C40H41N5O5
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.31
• IUPAC Name: 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NCc4ccccc4)c3)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C40H41N5O5/c1-2-22-43-28-38(48)44-35(24-30-16-19-34(46)20-17-30)40(50)42(27-36(44)45(43)37(47)21-18-29-10-5-3-6-11-29)26-32-14-9-15-33(23-32)39(49)41-25-31-12-7-4-8-13-31/h2-17,19-20,23,35-36,46H,1,18,21-22,24-28H2,(H,41,49)/t35-,36-/m0/s1
• InChIKey: BAOBMTBQMDJOBQ-ZPGRZCPFSA-N
• XLogP: 4.31
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide?

The IUPAC name of 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide (CID 157288827) is 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide.

What is the SMILES notation for 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide?

The canonical SMILES for 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NCc4ccccc4)c3)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide?

The InChIKey is BAOBMTBQMDJOBQ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H41N5O5/c1-2-22-43-28-38(48)44-35(24-30-16-19-34(46)20-17-30)40(50)42(27-36(44)45(43)37(47)21-18-29-10-5-3-6-11-29)26-32-14-9-15-33(23-32)39(49)41-25-31-12-7-4-8-13-31/h2-17,19-20,23,35-36,46H,1,18,21-22,24-28H2,(H,41,49)/t35-,36-/m0/s1.

What are the key properties of 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide?

3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide has a molecular weight of 671.80 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide is sourced from PubChem (CID 157288827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).