2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid

C26H26F3N3O6 — CID 59679075

IUPAC2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O6/c1-16-9-18(11-19(10-16)26(27,28)29)15-38-25(37)31-8-7-22(33)32-20(12-23(34)35)24(36)30(14-21(31)32)13-17-5-3-2-4-6-17/h2-6,9-11,20-21H,7-8,12-15H2,1H3,(H,34,35)/t20-,21+/m0/s1
InChIKeySLMYHKCWFBRADA-LEWJYISDSA-N
MW533.50 g/mol
LogP3.40
Rot. Bonds6

About 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid

2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid (PubChem CID 59679075) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
PubChem CID59679075
Molecular FormulaC26H26F3N3O6
Molecular Weight533.50 g/mol
Exact Mass533.18
IUPAC Name2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid
SMILESCc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C26H26F3N3O6/c1-16-9-18(11-19(10-16)26(27,28)29)15-38-25(37)31-8-7-22(33)32-20(12-23(34)35)24(36)30(14-21(31)32)13-17-5-3-2-4-6-17/h2-6,9-11,20-21H,7-8,12-15H2,1H3,(H,34,35)/t20-,21+/m0/s1
InChIKeySLMYHKCWFBRADA-LEWJYISDSA-N
XLogP3.40
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid with MolForge

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Related Compounds

[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methylaziridin-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679088
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678970
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-aminoethyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10008248
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679120
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(2-bromoethyl)-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679185
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[2-(dimethylamino)ethyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59678965
[3,5-bis(trifluoromethyl)phenyl]methyl (6S,9aS)-8-benzyl-6-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 89290541
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-[(4-methoxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679022
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-8-[(4-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679077
[3-methyl-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-[3-(dimethylamino)propyl]-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 59679149
[3,5-bis(trifluoromethyl)phenyl]methyl (6S)-8-benzyl-6-[2-(cyclopropylamino)ethyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 142885475
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (6S,9aS)-6-(4-aminobutyl)-8-benzyl-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10256986

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid (CID 59679075) is 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid is Cc1cc(COC(=O)N2CCC(=O)N3[C@@H]2CN(Cc2ccccc2)C(=O)[C@@H]3CC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid?
The InChIKey is SLMYHKCWFBRADA-LEWJYISDSA-N. The full InChI is InChI=1S/C26H26F3N3O6/c1-16-9-18(11-19(10-16)26(27,28)29)15-38-25(37)31-8-7-22(33)32-20(12-23(34)35)24(36)30(14-21(31)32)13-17-5-3-2-4-6-17/h2-6,9-11,20-21H,7-8,12-15H2,1H3,(H,34,35)/t20-,21+/m0/s1.
What are the key properties of 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid?
2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid has a molecular weight of 533.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9aS)-8-benzyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methoxycarbonyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 59679075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).