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

C32H34N8O4 — CID 59567739

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

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59567739) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59567739
• Molecular Formula: C32H34N8O4
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.27
• IUPAC Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-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(Cc3cccc4c3ncn4C)C[C@@H]2N1C(=O)NCc1ccccn1
• InChI: InChI=1S/C32H34N8O4/c1-3-15-38-20-29(42)39-27(16-22-10-12-25(41)13-11-22)31(43)37(18-23-7-6-9-26-30(23)35-21-36(26)2)19-28(39)40(38)32(44)34-17-24-8-4-5-14-33-24/h3-14,21,27-28,41H,1,15-20H2,2H3,(H,34,44)/t27-,28-/m0/s1
• InChIKey: RTMILCFMZNEGCW-NSOVKSMOSA-N
• XLogP: 2.41
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59567739) is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-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(Cc3cccc4c3ncn4C)C[C@@H]2N1C(=O)NCc1ccccn1.

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

The InChIKey is RTMILCFMZNEGCW-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-3-15-38-20-29(42)39-27(16-22-10-12-25(41)13-11-22)31(43)37(18-23-7-6-9-26-30(23)35-21-36(26)2)19-28(39)40(38)32(44)34-17-24-8-4-5-14-33-24/h3-14,21,27-28,41H,1,15-20H2,2H3,(H,34,44)/t27-,28-/m0/s1.

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

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(1-methylbenzimidazol-4-yl)methyl]-4,7-dioxo-2-prop-2-enyl-N-(pyridin-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59567739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).