3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

C23H27N5O5S — CID 71218797

IUPAC3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
SMILESO=C(O)CC[C@H]1C(=O)N(CCc2cccs2)C[C@@H]2N(C(=O)NCc3ccccc3)NCC(=O)N21
InChIInChI=1S/C23H27N5O5S/c29-20-14-25-28(23(33)24-13-16-5-2-1-3-6-16)19-15-26(11-10-17-7-4-12-34-17)22(32)18(27(19)20)8-9-21(30)31/h1-7,12,18-19,25H,8-11,13-15H2,(H,24,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyYSINDJXPUDOOLT-OALUTQOASA-N
MW485.57 g/mol
LogP1.25
Rot. Bonds8

About 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid

3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 71218797) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
PubChem CID71218797
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
SMILESO=C(O)CC[C@H]1C(=O)N(CCc2cccs2)C[C@@H]2N(C(=O)NCc3ccccc3)NCC(=O)N21
InChIInChI=1S/C23H27N5O5S/c29-20-14-25-28(23(33)24-13-16-5-2-1-3-6-16)19-15-26(11-10-17-7-4-12-34-17)22(32)18(27(19)20)8-9-21(30)31/h1-7,12,18-19,25H,8-11,13-15H2,(H,24,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyYSINDJXPUDOOLT-OALUTQOASA-N
XLogP1.25
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145957
3-[(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]propanoic acid
CID 142956385
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
(6S,9aS)-N-benzyl-6-(2-methylpropyl)-4,7-dioxo-2-prop-2-ynyl-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889609
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-(furan-2-ylmethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid;ethane
CID 143145724
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3,4-dichlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888640
(6S)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 142956730
(6S,9aS)-N-benzyl-6-[(4-formamidophenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89386928
(6S,9aS)-6-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888100
3-[(6S,9aS)-8-(3,3-diphenylpropyl)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888026
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889153
3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889730

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The IUPAC name of 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 71218797) is 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is O=C(O)CC[C@H]1C(=O)N(CCc2cccs2)C[C@@H]2N(C(=O)NCc3ccccc3)NCC(=O)N21.
What is the InChIKey of 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The InChIKey is YSINDJXPUDOOLT-OALUTQOASA-N. The full InChI is InChI=1S/C23H27N5O5S/c29-20-14-25-28(23(33)24-13-16-5-2-1-3-6-16)19-15-26(11-10-17-7-4-12-34-17)22(32)18(27(19)20)8-9-21(30)31/h1-7,12,18-19,25H,8-11,13-15H2,(H,24,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid has a molecular weight of 485.57 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,9aS)-1-(benzylcarbamoyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is sourced from PubChem (CID 71218797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).