1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione

C18H22N4O3 — CID 95205233

IUPAC1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione
SMILESCN1CCN2CCN(C(=O)C(=O)N3CCc4ccccc43)C[C@H]2C1=O
InChIInChI=1S/C18H22N4O3/c1-19-8-9-20-10-11-21(12-15(20)16(19)23)17(24)18(25)22-7-6-13-4-2-3-5-14(13)22/h2-5,15H,6-12H2,1H3/t15-/m0/s1
InChIKeyWCOMUJYDIIBFLV-HNNXBMFYSA-N
MW342.40 g/mol
LogP-0.44
Rot. Bonds

About 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione

1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione (PubChem CID 95205233) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione
PubChem CID95205233
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione
SMILESCN1CCN2CCN(C(=O)C(=O)N3CCc4ccccc43)C[C@H]2C1=O
InChIInChI=1S/C18H22N4O3/c1-19-8-9-20-10-11-21(12-15(20)16(19)23)17(24)18(25)22-7-6-13-4-2-3-5-14(13)22/h2-5,15H,6-12H2,1H3/t15-/m0/s1
InChIKeyWCOMUJYDIIBFLV-HNNXBMFYSA-N
XLogP-0.44
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 47335819
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108505638
1-(2,3-dihydroindol-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108530711
1-(2,3-dihydroindol-1-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
CID 108986301
(9aR)-8-methyl-2-(3-phenoxypropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95123237
(9aR)-2-(3-hydroxypropanoyl)-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95143312
(9aR)-8-methyl-2-[2-(1-methylimidazol-2-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95128049
3-[4-(2,3-dihydroindole-1-carbonyl)anilino]-1-methylpyrrolidin-2-one
CID 132969975
8-methyl-2-(4-oxo-1H-quinoline-2-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974576
2-(2,3-dihydroindol-1-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 108521001
1-[3-(2,3-dihydroindole-1-carbonyl)azetidin-1-yl]ethanone
CID 90511233
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-methylpiperazin-2-one;hydrochloride
CID 110282474

Frequently Asked Questions

What is the IUPAC name of 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione (CID 95205233) is 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione is CN1CCN2CCN(C(=O)C(=O)N3CCc4ccccc43)C[C@H]2C1=O.
What is the InChIKey of 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione?
The InChIKey is WCOMUJYDIIBFLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-19-8-9-20-10-11-21(12-15(20)16(19)23)17(24)18(25)22-7-6-13-4-2-3-5-14(13)22/h2-5,15H,6-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione?
1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione has a molecular weight of 342.40 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9aS)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]-2-(2,3-dihydroindol-1-yl)ethane-1,2-dione is sourced from PubChem (CID 95205233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).