(6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C16H20N2O3 — CID 69384219

IUPAC(6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc([C@@H]2CC[C@H]3C(=O)NCC(=O)N32)c(C)c1C
InChIInChI=1S/C16H20N2O3/c1-9-10(2)14(21-3)7-4-11(9)12-5-6-13-16(20)17-8-15(19)18(12)13/h4,7,12-13H,5-6,8H2,1-3H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyYJJHCXRZPHPFDG-STQMWFEESA-N
MW288.35 g/mol
LogP1.47
Rot. Bonds2

About (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 69384219) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID69384219
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc([C@@H]2CC[C@H]3C(=O)NCC(=O)N32)c(C)c1C
InChIInChI=1S/C16H20N2O3/c1-9-10(2)14(21-3)7-4-11(9)12-5-6-13-16(20)17-8-15(19)18(12)13/h4,7,12-13H,5-6,8H2,1-3H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyYJJHCXRZPHPFDG-STQMWFEESA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 69384219) is (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccc([C@@H]2CC[C@H]3C(=O)NCC(=O)N32)c(C)c1C.
What is the InChIKey of (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is YJJHCXRZPHPFDG-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-10(2)14(21-3)7-4-11(9)12-5-6-13-16(20)17-8-15(19)18(12)13/h4,7,12-13H,5-6,8H2,1-3H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 288.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 69384219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).