(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

C32H33FN4O6S — CID 91108268

IUPAC(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCC(=O)N3[C@@H]2CN(CCc2cccc(F)c2)C(=O)[C@H]3C(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H33FN4O6S/c1-21(38)23-11-13-26(14-12-23)34-32(41)36-18-16-28(39)37-27(36)20-35(17-15-22-7-6-10-25(33)19-22)31(40)29(37)30(44(2,42)43)24-8-4-3-5-9-24/h3-14,19,27,29-30H,15-18,20H2,1-2H3,(H,34,41)/t27-,29-,30?/m1/s1
InChIKeyLFGLIDJYWBANDJ-MODKJIOJSA-N
MW620.70 g/mol
LogP3.66
Rot. Bonds8

About (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide

(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (PubChem CID 91108268) has the molecular formula C32H33FN4O6S and a molecular weight of 620.70 g/mol. Its IUPAC name is (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
PubChem CID91108268
Molecular FormulaC32H33FN4O6S
Molecular Weight620.70 g/mol
Exact Mass620.21
IUPAC Name(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
SMILESCC(=O)c1ccc(NC(=O)N2CCC(=O)N3[C@@H]2CN(CCc2cccc(F)c2)C(=O)[C@H]3C(c2ccccc2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H33FN4O6S/c1-21(38)23-11-13-26(14-12-23)34-32(41)36-18-16-28(39)37-27(36)20-35(17-15-22-7-6-10-25(33)19-22)31(40)29(37)30(44(2,42)43)24-8-4-3-5-9-24/h3-14,19,27,29-30H,15-18,20H2,1-2H3,(H,34,41)/t27-,29-,30?/m1/s1
InChIKeyLFGLIDJYWBANDJ-MODKJIOJSA-N
XLogP3.66
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The IUPAC name of (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide (CID 91108268) is (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The canonical SMILES for (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is CC(=O)c1ccc(NC(=O)N2CCC(=O)N3[C@@H]2CN(CCc2cccc(F)c2)C(=O)[C@H]3C(c2ccccc2)S(C)(=O)=O)cc1.
What is the InChIKey of (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
The InChIKey is LFGLIDJYWBANDJ-MODKJIOJSA-N. The full InChI is InChI=1S/C32H33FN4O6S/c1-21(38)23-11-13-26(14-12-23)34-32(41)36-18-16-28(39)37-27(36)20-35(17-15-22-7-6-10-25(33)19-22)31(40)29(37)30(44(2,42)43)24-8-4-3-5-9-24/h3-14,19,27,29-30H,15-18,20H2,1-2H3,(H,34,41)/t27-,29-,30?/m1/s1.
What are the key properties of (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide?
(6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide has a molecular weight of 620.70 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-(4-acetylphenyl)-8-[2-(3-fluorophenyl)ethyl]-6-[methylsulfonyl(phenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide is sourced from PubChem (CID 91108268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).