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

C25H27Cl2N5O5 — CID 58888640

IUPAC3-[(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
SMILESCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H27Cl2N5O5/c1-29-15-22(33)31-20(9-10-23(34)35)24(36)30(13-17-7-8-18(26)19(27)11-17)14-21(31)32(29)25(37)28-12-16-5-3-2-4-6-16/h2-8,11,20-21H,9-10,12-15H2,1H3,(H,28,37)(H,34,35)/t20-,21-/m0/s1
InChIKeyIZYLVNRUSUDRRE-SFTDATJTSA-N
MW548.43 g/mol
LogP2.80
Rot. Bonds7

About 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

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 (PubChem CID 58888640) has the molecular formula C25H27Cl2N5O5 and a molecular weight of 548.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID58888640
Molecular FormulaC25H27Cl2N5O5
Molecular Weight548.43 g/mol
Exact Mass547.14
IUPAC Name3-[(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
SMILESCN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C25H27Cl2N5O5/c1-29-15-22(33)31-20(9-10-23(34)35)24(36)30(13-17-7-8-18(26)19(27)11-17)14-21(31)32(29)25(37)28-12-16-5-3-2-4-6-16/h2-8,11,20-21H,9-10,12-15H2,1H3,(H,28,37)(H,34,35)/t20-,21-/m0/s1
InChIKeyIZYLVNRUSUDRRE-SFTDATJTSA-N
XLogP2.80
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(6S)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956416
(6S)-6-butyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956411
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
(6S)-N,6-dibenzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956777
(6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888946
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
(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
CID 88871118
CID 88871118
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(=O)N2[C@@H](CCC(=O)O)C(=O)N(Cc3ccc(Cl)c(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is IZYLVNRUSUDRRE-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27Cl2N5O5/c1-29-15-22(33)31-20(9-10-23(34)35)24(36)30(13-17-7-8-18(26)19(27)11-17)14-21(31)32(29)25(37)28-12-16-5-3-2-4-6-16/h2-8,11,20-21H,9-10,12-15H2,1H3,(H,28,37)(H,34,35)/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58888640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).