2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

C26H30FN5O6 — CID 71218926

IUPAC2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
SMILESCCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(Cc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C26H30FN5O6/c1-3-30-16-23(33)31-21(12-24(34)35)25(36)29(14-18-4-8-19(27)9-5-18)15-22(31)32(30)26(37)28-13-17-6-10-20(38-2)11-7-17/h4-11,21-22H,3,12-16H2,1-2H3,(H,28,37)(H,34,35)/t21-,22-/m0/s1
InChIKeyORAHBZNONAZKJE-VXKWHMMOSA-N
MW527.55 g/mol
LogP1.64
Rot. Bonds8

About 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 71218926) has the molecular formula C26H30FN5O6 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
PubChem CID71218926
Molecular FormulaC26H30FN5O6
Molecular Weight527.55 g/mol
Exact Mass527.22
IUPAC Name2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
SMILESCCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(Cc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C26H30FN5O6/c1-3-30-16-23(33)31-21(12-24(34)35)25(36)29(14-18-4-8-19(27)9-5-18)15-22(31)32(30)26(37)28-13-17-6-10-20(38-2)11-7-17/h4-11,21-22H,3,12-16H2,1-2H3,(H,28,37)(H,34,35)/t21-,22-/m0/s1
InChIKeyORAHBZNONAZKJE-VXKWHMMOSA-N
XLogP1.64
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid with MolForge

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Related Compounds

2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888559
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-7-methylidene-4-oxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 89383042
(6S)-8-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956260
2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888638
2-[(6S,9aS)-8-butyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58889257
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
(6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218860
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218707
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889714
2-[(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888461
2-[(6S,9aS)-8-[[3,4-bis(iodomethyl)phenyl]methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 89383253
2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888456

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The IUPAC name of 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 71218926) is 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is CCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(Cc3ccc(F)cc3)C[C@@H]2N1C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The InChIKey is ORAHBZNONAZKJE-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H30FN5O6/c1-3-30-16-23(33)31-21(12-24(34)35)25(36)29(14-18-4-8-19(27)9-5-18)15-22(31)32(30)26(37)28-13-17-6-10-20(38-2)11-7-17/h4-11,21-22H,3,12-16H2,1-2H3,(H,28,37)(H,34,35)/t21-,22-/m0/s1.
What are the key properties of 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 527.55 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 71218926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).