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

C23H33N5O6 — CID 58888265

IUPAC3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
SMILESCOc1ccc(CNC(=O)N2[C@H]3CN(CC(C)C)C(=O)[C@H](CCC(=O)O)N3C(=O)CN2C)cc1
InChIInChI=1S/C23H33N5O6/c1-15(2)12-26-13-19-27(18(22(26)32)9-10-21(30)31)20(29)14-25(3)28(19)23(33)24-11-16-5-7-17(34-4)8-6-16/h5-8,15,18-19H,9-14H2,1-4H3,(H,24,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyDWGMAOJQHPZVFA-OALUTQOASA-N
MW475.55 g/mol
LogP0.95
Rot. Bonds8

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

3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (PubChem CID 58888265) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
PubChem CID58888265
Molecular FormulaC23H33N5O6
Molecular Weight475.55 g/mol
Exact Mass475.24
IUPAC Name3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
SMILESCOc1ccc(CNC(=O)N2[C@H]3CN(CC(C)C)C(=O)[C@H](CCC(=O)O)N3C(=O)CN2C)cc1
InChIInChI=1S/C23H33N5O6/c1-15(2)12-26-13-19-27(18(22(26)32)9-10-21(30)31)20(29)14-25(3)28(19)23(33)24-11-16-5-7-17(34-4)8-6-16/h5-8,15,18-19H,9-14H2,1-4H3,(H,24,33)(H,30,31)/t18-,19-/m0/s1
InChIKeyDWGMAOJQHPZVFA-OALUTQOASA-N
XLogP0.95
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889856
3-[(9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(1-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 143145777
(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
(6S,9aS)-8-hexyl-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 58887979
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
8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788392
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
(6S)-6-butyl-N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145710
(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
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
(6S,9aS)-6-benzyl-8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889073

Frequently Asked Questions

What is the IUPAC name of 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The IUPAC name of 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid (CID 58888265) is 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is COc1ccc(CNC(=O)N2[C@H]3CN(CC(C)C)C(=O)[C@H](CCC(=O)O)N3C(=O)CN2C)cc1.
What is the InChIKey of 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
The InChIKey is DWGMAOJQHPZVFA-OALUTQOASA-N. The full InChI is InChI=1S/C23H33N5O6/c1-15(2)12-26-13-19-27(18(22(26)32)9-10-21(30)31)20(29)14-25(3)28(19)23(33)24-11-16-5-7-17(34-4)8-6-16/h5-8,15,18-19H,9-14H2,1-4H3,(H,24,33)(H,30,31)/t18-,19-/m0/s1.
What are the key properties of 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid?
3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid has a molecular weight of 475.55 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid is sourced from PubChem (CID 58888265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).