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

C28H35N3O5 — CID 15462619

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

2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 15462619) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 15462619
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-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](Cc2ccccc2)C1=O
• InChI: InChI=1S/C28H35N3O5/c1-2-3-7-16-29-20-25-30(28(35)36-18-15-21-10-12-23(32)13-11-21)17-14-26(33)31(25)24(27(29)34)19-22-8-5-4-6-9-22/h4-6,8-13,24-25,32H,2-3,7,14-20H2,1H3/t24-,25+/m0/s1
• InChIKey: MPKAXRHERSIYLD-LOSJGSFVSA-N
• XLogP: 3.58
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	3.58
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)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 15462619) is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-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)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-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](Cc2ccccc2)C1=O.

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

The InChIKey is MPKAXRHERSIYLD-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-2-3-7-16-29-20-25-30(28(35)36-18-15-21-10-12-23(32)13-11-21)17-14-26(33)31(25)24(27(29)34)19-22-8-5-4-6-9-22/h4-6,8-13,24-25,32H,2-3,7,14-20H2,1H3/t24-,25+/m0/s1.

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

2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 3.58, 9 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)-6-benzyl-4,7-dioxo-8-pentyl-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 15462619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).