(6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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

C31H33N7O5 — CID 89065627

About (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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 (PubChem CID 89065627) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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.

Molecular Properties

• Compound Name: (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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
• PubChem CID: 89065627
• Molecular Formula: C31H33N7O5
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.25
• IUPAC Name: (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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
• SMILES: C=CCN1CC(=O)N2C(CN(Cc3ccnc(C(N)=O)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H33N7O5/c1-2-14-36-20-28(40)37-26(16-21-8-10-24(39)11-9-21)30(42)35(18-23-12-13-33-25(15-23)29(32)41)19-27(37)38(36)31(43)34-17-22-6-4-3-5-7-22/h2-13,15,26-27,39H,1,14,16-20H2,(H2,32,41)(H,34,43)/t26-,27?/m0/s1
• InChIKey: CFDYAEDOAHGWTR-QBHOUYDASA-N
• XLogP: 1.62
• TPSA: 152.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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?

The IUPAC name of (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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 (CID 89065627) is (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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.

What is the SMILES notation for (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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?

The canonical SMILES for (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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 is C=CCN1CC(=O)N2C(CN(Cc3ccnc(C(N)=O)c3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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?

The InChIKey is CFDYAEDOAHGWTR-QBHOUYDASA-N. The full InChI is InChI=1S/C31H33N7O5/c1-2-14-36-20-28(40)37-26(16-21-8-10-24(39)11-9-21)30(42)35(18-23-12-13-33-25(15-23)29(32)41)19-27(37)38(36)31(43)34-17-22-6-4-3-5-7-22/h2-13,15,26-27,39H,1,14,16-20H2,(H2,32,41)(H,34,43)/t26-,27?/m0/s1.

What are the key properties of (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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 has a molecular weight of 583.65 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-8-[(2-carbamoyl-4-pyridinyl)methyl]-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 is sourced from PubChem (CID 89065627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).