2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C29H37N3O5 — CID 10029244

About 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10029244) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 10029244
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: CCCCCN1C[C@@H]2N(C(=O)OCCc3ccc(O)cc3)CCC(=O)N2[C@@H](CCc2ccccc2)C1=O
• InChI: InChI=1S/C29H37N3O5/c1-2-3-7-18-30-21-26-31(29(36)37-20-17-23-10-13-24(33)14-11-23)19-16-27(34)32(26)25(28(30)35)15-12-22-8-5-4-6-9-22/h4-6,8-11,13-14,25-26,33H,2-3,7,12,15-21H2,1H3/t25-,26+/m0/s1
• InChIKey: JRWQCSBKQKOWFS-IZZNHLLZSA-N
• XLogP: 3.97
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10029244) is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is CCCCCN1C[C@@H]2N(C(=O)OCCc3ccc(O)cc3)CCC(=O)N2[C@@H](CCc2ccccc2)C1=O.

What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The InChIKey is JRWQCSBKQKOWFS-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-2-3-7-18-30-21-26-31(29(36)37-20-17-23-10-13-24(33)14-11-23)19-16-27(34)32(26)25(28(30)35)15-12-22-8-5-4-6-9-22/h4-6,8-11,13-14,25-26,33H,2-3,7,12,15-21H2,1H3/t25-,26+/m0/s1.

What are the key properties of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10029244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).