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

C32H35N3O5 — CID 10414953

IUPAC2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESO=C1[C@H](CCc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1
InChIInChI=1S/C32H35N3O5/c36-27-14-11-26(12-15-27)19-22-40-32(39)34-21-18-30(37)35-28(16-13-24-7-3-1-4-8-24)31(38)33(23-29(34)35)20-17-25-9-5-2-6-10-25/h1-12,14-15,28-29,36H,13,16-23H2/t28-,29+/m0/s1
InChIKeyLXHWXSOPYIHKPE-URLMMPGGSA-N
MW541.65 g/mol
LogP4.02
Rot. Bonds9

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

2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 10414953) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
PubChem CID10414953
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
SMILESO=C1[C@H](CCc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1
InChIInChI=1S/C32H35N3O5/c36-27-14-11-26(12-15-27)19-22-40-32(39)34-21-18-30(37)35-28(16-13-24-7-3-1-4-8-24)31(38)33(23-29(34)35)20-17-25-9-5-2-6-10-25/h1-12,14-15,28-29,36H,13,16-23H2/t28-,29+/m0/s1
InChIKeyLXHWXSOPYIHKPE-URLMMPGGSA-N
XLogP4.02
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(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)-4,7-dioxo-6,8-bis(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-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 10414953) is 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(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-6,8-bis(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-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is O=C1[C@H](CCc2ccccc2)N2C(=O)CCN(C(=O)OCCc3ccc(O)cc3)[C@H]2CN1CCc1ccccc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is LXHWXSOPYIHKPE-URLMMPGGSA-N. The full InChI is InChI=1S/C32H35N3O5/c36-27-14-11-26(12-15-27)19-22-40-32(39)34-21-18-30(37)35-28(16-13-24-7-3-1-4-8-24)31(38)33(23-29(34)35)20-17-25-9-5-2-6-10-25/h1-12,14-15,28-29,36H,13,16-23H2/t28-,29+/m0/s1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?
2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 4.02, 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)-4,7-dioxo-6,8-bis(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 10414953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).