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

C16H29N3O2 — CID 56854048

IUPAC(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-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(CCC(C)C)CCN2C1=O
InChIInChI=1S/C16H29N3O2/c1-5-12(4)14-16(21)19-9-8-18(7-6-11(2)3)10-13(19)15(20)17-14/h11-14H,5-10H2,1-4H3,(H,17,20)/t12-,13+,14-/m0/s1
InChIKeyWWGYJSAMPMSVRA-MJBXVCDLSA-N
MW295.43 g/mol
LogP1.09
Rot. Bonds5

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

(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56854048) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-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-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56854048
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-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(CCC(C)C)CCN2C1=O
InChIInChI=1S/C16H29N3O2/c1-5-12(4)14-16(21)19-9-8-18(7-6-11(2)3)10-13(19)15(20)17-14/h11-14H,5-10H2,1-4H3,(H,17,20)/t12-,13+,14-/m0/s1
InChIKeyWWGYJSAMPMSVRA-MJBXVCDLSA-N
XLogP1.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56859758
3-butan-2-yl-1-(3-methylbutyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 64902911
(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56856139
(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
(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
(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-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-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-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56854048) is (7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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(CCC(C)C)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is WWGYJSAMPMSVRA-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-12(4)14-16(21)19-9-8-18(7-6-11(2)3)10-13(19)15(20)17-14/h11-14H,5-10H2,1-4H3,(H,17,20)/t12-,13+,14-/m0/s1.
What are the key properties of (7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 295.43 g/mol, XLogP of 1.09, 5 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-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56854048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).