(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C16H21N3O3S — CID 56860724

IUPAC(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCSc1cccc(CN2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C16H21N3O3S/c1-23-12-4-2-3-11(7-12)8-18-5-6-19-14(9-18)15(21)17-13(10-20)16(19)22/h2-4,7,13-14,20H,5-6,8-10H2,1H3,(H,17,21)/t13-,14+/m0/s1
InChIKeyJCYFBKSNAHCYJW-UONOGXRCSA-N
MW335.43 g/mol
LogP-0.09
Rot. Bonds4

About (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56860724) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56860724
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCSc1cccc(CN2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C16H21N3O3S/c1-23-12-4-2-3-11(7-12)8-18-5-6-19-14(9-18)15(21)17-13(10-20)16(19)22/h2-4,7,13-14,20H,5-6,8-10H2,1H3,(H,17,21)/t13-,14+/m0/s1
InChIKeyJCYFBKSNAHCYJW-UONOGXRCSA-N
XLogP-0.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-2-[(3-methylsulfanylphenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860579
(7R,9aR)-7-benzyl-2-[(3-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56851976
(7S,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856618
(7S,9aR)-7-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854011
(7S,9aR)-7-(hydroxymethyl)-2-[[1-(4-methylphenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857964
(7S,9aR)-7-benzyl-2-[(4-chlorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860524
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3-fluoro-4-methylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855621
(7R,9aR)-7-benzyl-2-[(2-fluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854096
(7S,9aR)-7-[(4-chlorophenyl)methyl]-2-[(3,4-dimethylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460853
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462034
(7S,9aR)-7-propyl-2-(quinolin-6-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860265
(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857989

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56860724) is (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CSc1cccc(CN2CCN3C(=O)[C@H](CO)NC(=O)[C@H]3C2)c1.
What is the InChIKey of (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is JCYFBKSNAHCYJW-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-23-12-4-2-3-11(7-12)8-18-5-6-19-14(9-18)15(21)17-13(10-20)16(19)22/h2-4,7,13-14,20H,5-6,8-10H2,1H3,(H,17,21)/t13-,14+/m0/s1.
What are the key properties of (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 335.43 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(hydroxymethyl)-2-[(3-methylsulfanylphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56860724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).