(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C15H21N3O3S — CID 56856608

IUPAC(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)s1
InChIInChI=1S/C15H21N3O3S/c1-9-3-4-11(22-9)7-17-5-6-18-12(8-17)14(20)16-13(10(2)19)15(18)21/h3-4,10,12-13,19H,5-8H2,1-2H3,(H,16,20)/t10-,12+,13+/m0/s1
InChIKeyHEWDIQHZDATWGJ-CYZMBNFOSA-N
MW323.42 g/mol
LogP-0.05
Rot. Bonds3

About (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56856608) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56856608
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)s1
InChIInChI=1S/C15H21N3O3S/c1-9-3-4-11(22-9)7-17-5-6-18-12(8-17)14(20)16-13(10(2)19)15(18)21/h3-4,10,12-13,19H,5-8H2,1-2H3,(H,16,20)/t10-,12+,13+/m0/s1
InChIKeyHEWDIQHZDATWGJ-CYZMBNFOSA-N
XLogP-0.05
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56856608) is (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is Cc1ccc(CN2CCN3C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H]3C2)s1.
What is the InChIKey of (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is HEWDIQHZDATWGJ-CYZMBNFOSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-9-3-4-11(22-9)7-17-5-6-18-12(8-17)14(20)16-13(10(2)19)15(18)21/h3-4,10,12-13,19H,5-8H2,1-2H3,(H,16,20)/t10-,12+,13+/m0/s1.
What are the key properties of (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 323.42 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56856608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).