(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione

C8H14N3O2+ — CID 7161708

IUPAC(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione
SMILESC[C@@H]1NC(=O)[C@H]2C[NH2+]CCN2C1=O
InChIInChI=1S/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/p+1/t5-,6+/m0/s1
InChIKeyPJJLVZOKOWVMLN-NTSWFWBYSA-O
MW184.22 g/mol
LogP-2.72
Rot. Bonds

About (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione

(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione (PubChem CID 7161708) has the molecular formula C8H14N3O2+ and a molecular weight of 184.22 g/mol. Its IUPAC name is (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione.

Molecular Properties

Compound Name(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione
PubChem CID7161708
Molecular FormulaC8H14N3O2+
Molecular Weight184.22 g/mol
Exact Mass184.11
IUPAC Name(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione
SMILESC[C@@H]1NC(=O)[C@H]2C[NH2+]CCN2C1=O
InChIInChI=1S/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/p+1/t5-,6+/m0/s1
InChIKeyPJJLVZOKOWVMLN-NTSWFWBYSA-O
XLogP-2.72
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 5-2.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(3S)-8-amino-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 82398956
(3S,9S,12S,15R)-3,6,6,9,12-pentamethyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 101044481
(7R,9aR)-2-(cyclohexylmethyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859021
(3R,6S,9S,15R,18S,21S)-3,15-dimethyl-6,18-bis(2-methylpropyl)-1,4,7,13,16,19-hexazatricyclo[19.3.0.09,13]tetracosane-2,5,8,14,17,20-hexone
CID 101219153
(7R,9aR)-7-methyl-2-(4-methylbenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461146
(7R,9aR)-2-(4-ethylbenzoyl)-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126461494
(4-methylphenyl) (7R,9aR)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 126461314
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
(7R,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856890
(3S,6R,12S,15R)-3-[(4-methoxyphenyl)methyl]-12-methyl-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone
CID 132962147
(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
CID 7662158

Frequently Asked Questions

What is the IUPAC name of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione?
The IUPAC name of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione (CID 7161708) is (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione.
What is the SMILES notation for (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione?
The canonical SMILES for (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione is C[C@@H]1NC(=O)[C@H]2C[NH2+]CCN2C1=O.
What is the InChIKey of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione?
The InChIKey is PJJLVZOKOWVMLN-NTSWFWBYSA-O. The full InChI is InChI=1S/C8H13N3O2/c1-5-8(13)11-3-2-9-4-6(11)7(12)10-5/h5-6,9H,2-4H2,1H3,(H,10,12)/p+1/t5-,6+/m0/s1.
What are the key properties of (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione?
(3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione has a molecular weight of 184.22 g/mol, XLogP of -2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aR)-3-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrazino[1,2-a]pyrazin-8-ium-1,4-dione is sourced from PubChem (CID 7161708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).