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

C31H33N3O5 — CID 10929479

IUPAC2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESO=C1[C@H](Cc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1
InChIInChI=1S/C31H33N3O5/c35-26-13-11-24(12-14-26)17-20-39-31(38)33-19-16-29(36)34-27(21-25-9-5-2-6-10-25)30(37)32(22-28(33)34)18-15-23-7-3-1-4-8-23/h1-14,27-28,35H,15-22H2/t27-,28+/m0/s1
InChIKeyBNERQRVRBURSAT-WUFINQPMSA-N
MW527.62 g/mol
LogP3.63
Rot. Bonds8

About 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-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-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10929479) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID10929479
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESO=C1[C@H](Cc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1
InChIInChI=1S/C31H33N3O5/c35-26-13-11-24(12-14-26)17-20-39-31(38)33-19-16-29(36)34-27(21-25-9-5-2-6-10-25)30(37)32(22-28(33)34)18-15-23-7-3-1-4-8-23/h1-14,27-28,35H,15-22H2/t27-,28+/m0/s1
InChIKeyBNERQRVRBURSAT-WUFINQPMSA-N
XLogP3.63
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(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)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10929479) is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(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)-6-benzyl-4,7-dioxo-8-(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)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is O=C1[C@H](Cc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is BNERQRVRBURSAT-WUFINQPMSA-N. The full InChI is InChI=1S/C31H33N3O5/c35-26-13-11-24(12-14-26)17-20-39-31(38)33-19-16-29(36)34-27(21-25-9-5-2-6-10-25)30(37)32(22-28(33)34)18-15-23-7-3-1-4-8-23/h1-14,27-28,35H,15-22H2/t27-,28+/m0/s1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-6-benzyl-4,7-dioxo-8-(2-phenylethyl)-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-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 3.63, 8 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-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10929479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).