(6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C34H41N5O5 — CID 66788149

About (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 66788149) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 66788149
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCc3ccc(OC)c(OC)c3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H41N5O5/c1-4-18-37-24-32(40)38-28(20-25-11-7-5-8-12-25)33(41)36(19-17-26-15-16-29(43-2)30(21-26)44-3)23-31(38)39(37)34(42)35-22-27-13-9-6-10-14-27/h5-16,21,28,31H,4,17-20,22-24H2,1-3H3,(H,35,42)/t28-,31-/m0/s1
• InChIKey: BFONYYOCVFYELV-IZEXYCQBSA-N
• XLogP: 3.71
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 66788149) is (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCc3ccc(OC)c(OC)c3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is BFONYYOCVFYELV-IZEXYCQBSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-4-18-37-24-32(40)38-28(20-25-11-7-5-8-12-25)33(41)36(19-17-26-15-16-29(43-2)30(21-26)44-3)23-31(38)39(37)34(42)35-22-27-13-9-6-10-14-27/h5-16,21,28,31H,4,17-20,22-24H2,1-3H3,(H,35,42)/t28-,31-/m0/s1.

What are the key properties of (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N,6-dibenzyl-8-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 66788149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).