(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C15H27N3O2 — CID 126461458

IUPAC(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(CC(C)C)CCN2C1=O
InChIInChI=1S/C15H27N3O2/c1-5-11(4)13-15(20)18-7-6-17(8-10(2)3)9-12(18)14(19)16-13/h10-13H,5-9H2,1-4H3,(H,16,19)/t11-,12+,13-/m0/s1
InChIKeyDZTKQXZSXXTPIF-XQQFMLRXSA-N
MW281.40 g/mol
LogP0.70
Rot. Bonds4

About (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461458) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461458
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Name(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(CC(C)C)CCN2C1=O
InChIInChI=1S/C15H27N3O2/c1-5-11(4)13-15(20)18-7-6-17(8-10(2)3)9-12(18)14(19)16-13/h10-13H,5-9H2,1-4H3,(H,16,19)/t11-,12+,13-/m0/s1
InChIKeyDZTKQXZSXXTPIF-XQQFMLRXSA-N
XLogP0.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854048
(7S,9aR)-7-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56858687
(3S,9S,12S,15S)-9,12-bis[(2S)-butan-2-yl]-1,7,10,13-tetrazatricyclo[13.3.0.03,7]octadecane-2,8,11,14-tetrone
CID 163017124
(3S,6S,12S,15S,18S)-12-butan-2-yl-15-(2-methylpropyl)-3-propan-2-yl-1,4,10,13,16-pentazatricyclo[16.3.0.06,10]henicosane-2,5,11,14,17-pentone
CID 14160067
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855059
(7S,9aR)-7-propan-2-yl-2-(pyridin-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854000
6-butan-2-yl-1,6,7,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3,5,8-trione
CID 11436446
(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56852916
(7R,9aR)-2-(cyclopropylmethyl)-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56853247
(7R,9aR)-2-[(5-methylthiophen-2-yl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854940
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
(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

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461458) is (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(CC(C)C)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is DZTKQXZSXXTPIF-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-11(4)13-15(20)18-7-6-17(8-10(2)3)9-12(18)14(19)16-13/h10-13H,5-9H2,1-4H3,(H,16,19)/t11-,12+,13-/m0/s1.
What are the key properties of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 281.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126461458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).