(6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C35H36IN5O3 — CID 148767963

About (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 148767963) has the molecular formula C35H36IN5O3 and a molecular weight of 701.61 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-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-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 148767963
• Molecular Formula: C35H36IN5O3
• Molecular Weight: 701.61 g/mol
• Exact Mass: 701.19
• IUPAC Name: (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CN1CC(=O)N2[C@@H](CC3=CC=CI=C3)C(=O)N(CC(c3ccccc3)c3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C35H36IN5O3/c1-38-25-33(42)40-31(20-27-14-11-19-36-21-27)34(43)39(23-30(28-15-7-3-8-16-28)29-17-9-4-10-18-29)24-32(40)41(38)35(44)37-22-26-12-5-2-6-13-26/h2-19,21,30-32H,20,22-25H2,1H3,(H,37,44)/t31-,32-/m0/s1
• InChIKey: OHVLTGLWXBTADE-ACHIHNKUSA-N
• XLogP: 4.87
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-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-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 148767963) is (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-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-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-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-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN1CC(=O)N2[C@@H](CC3=CC=CI=C3)C(=O)N(CC(c3ccccc3)c3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is OHVLTGLWXBTADE-ACHIHNKUSA-N. The full InChI is InChI=1S/C35H36IN5O3/c1-38-25-33(42)40-31(20-27-14-11-19-36-21-27)34(43)39(23-30(28-15-7-3-8-16-28)29-17-9-4-10-18-29)24-32(40)41(38)35(44)37-22-26-12-5-2-6-13-26/h2-19,21,30-32H,20,22-25H2,1H3,(H,37,44)/t31-,32-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 701.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-(2,2-diphenylethyl)-6-(1λ3-iodacyclohexa-1,3,5-trien-3-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 148767963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).