(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C42H39IN8O4 — CID 166744658

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 166744658) has the molecular formula C42H39IN8O4 and a molecular weight of 846.73 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-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]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 166744658
• Molecular Formula: C42H39IN8O4
• Molecular Weight: 846.73 g/mol
• Exact Mass: 846.21
• IUPAC Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cn(Cc4ccccc4I)nn3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12
• InChI: InChI=1S/C42H39IN8O4/c43-37-16-7-5-12-33(37)24-48-25-34(45-46-48)26-49-28-40(53)50-38(21-29-17-19-35(52)20-18-29)41(54)47(23-32-14-8-13-31-11-4-6-15-36(31)32)27-39(50)51(49)42(55)44-22-30-9-2-1-3-10-30/h1-20,25,38-39,52H,21-24,26-28H2,(H,44,55)/t38-,39-/m0/s1
• InChIKey: RJHMQTYCIPEUCN-YDAXCOIMSA-N
• XLogP: 5.54
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-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]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 166744658) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-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]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-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]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CN(Cc3cn(Cc4ccccc4I)nn3)N(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12.

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

The InChIKey is RJHMQTYCIPEUCN-YDAXCOIMSA-N. The full InChI is InChI=1S/C42H39IN8O4/c43-37-16-7-5-12-33(37)24-48-25-34(45-46-48)26-49-28-40(53)50-38(21-29-17-19-35(52)20-18-29)41(54)47(23-32-14-8-13-31-11-4-6-15-36(31)32)27-39(50)51(49)42(55)44-22-30-9-2-1-3-10-30/h1-20,25,38-39,52H,21-24,26-28H2,(H,44,55)/t38-,39-/m0/s1.

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

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 846.73 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-[[1-[(2-iodophenyl)methyl]triazol-4-yl]methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 166744658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).