[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

C33H40F3N5O5 — CID 59679120

About [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

[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 (PubChem CID 59679120) has the molecular formula C33H40F3N5O5 and a molecular weight of 643.71 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 59679120
• Molecular Formula: C33H40F3N5O5
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.30
• IUPAC Name: [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
• SMILES: CCN1CCCC1CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)CCC(=O)N21
• InChI: InChI=1S/C33H40F3N5O5/c1-3-38-12-7-10-26(38)18-37-28(42)17-27-31(44)39(19-23-8-5-4-6-9-23)20-29-40(13-11-30(43)41(27)29)32(45)46-21-24-14-22(2)15-25(16-24)33(34,35)36/h4-6,8-9,14-16,26-27,29H,3,7,10-13,17-21H2,1-2H3,(H,37,42)/t26?,27-,29+/m0/s1
• InChIKey: SSWYYDVRTLEERV-HUYTWLNPSA-N
• XLogP: 3.91
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CCN1CCCC1CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)C[C@@H]2N(C(=O)OCc3cc(C)cc(C(F)(F)F)c3)CCC(=O)N21.

What is the InChIKey of [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?

The InChIKey is SSWYYDVRTLEERV-HUYTWLNPSA-N. The full InChI is InChI=1S/C33H40F3N5O5/c1-3-38-12-7-10-26(38)18-37-28(42)17-27-31(44)39(19-23-8-5-4-6-9-23)20-29-40(13-11-30(43)41(27)29)32(45)46-21-24-14-22(2)15-25(16-24)33(34,35)36/h4-6,8-9,14-16,26-27,29H,3,7,10-13,17-21H2,1-2H3,(H,37,42)/t26?,27-,29+/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 643.71 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 59679120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).