(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C20H36N4O3 — CID 170122947

IUPAC(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC(C)C[C@H]1ON[C@H]2CN(C3CCN(C)CC3)C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C20H36N4O3/c1-13(2)10-16-19(25)23(15-6-8-22(5)9-7-15)12-18-21-27-17(11-14(3)4)20(26)24(16)18/h13-18,21H,6-12H2,1-5H3/t16-,17+,18+/m0/s1
InChIKeyUOTVGZLWPJMZLM-RCCFBDPRSA-N
MW380.53 g/mol
LogP1.44
Rot. Bonds5

About (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122947) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122947
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCC(C)C[C@H]1ON[C@H]2CN(C3CCN(C)CC3)C(=O)[C@H](CC(C)C)N2C1=O
InChIInChI=1S/C20H36N4O3/c1-13(2)10-16-19(25)23(15-6-8-22(5)9-7-15)12-18-21-27-17(11-14(3)4)20(26)24(16)18/h13-18,21H,6-12H2,1-5H3/t16-,17+,18+/m0/s1
InChIKeyUOTVGZLWPJMZLM-RCCFBDPRSA-N
XLogP1.44
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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Related Compounds

3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355884
(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfonylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 170123031
(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1-[(E)-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)prop-2-enimidoyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 169028941
(3R,6S)-6-[4-(dibenzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170355927
5-methyl-3-(1-methylpiperidin-4-yl)imidazolidin-4-one
CID 83244069
2-(2-methylpropyl)-3-(1-methylpyrrolidin-3-yl)-1,3-diazaspiro[4.4]nonan-4-one
CID 83250222
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
[(3R,6S)-6-[4-(benzylamino)butyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl] benzoate
CID 163518733
(3R,6S)-6-ethyl-3-(2-methylpropyl)-1-methylsulfonyl-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
CID 163240261
3-(1-methylpiperidin-3-yl)-2,5-bis(2-methylpropyl)imidazolidin-4-one
CID 83247094
1-piperidin-4-yl-3-propan-2-ylazetidin-2-one
CID 163376222
(5R)-5-(hydroxymethyl)-3-(1-methylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 115056583

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122947) is (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CC(C)C[C@H]1ON[C@H]2CN(C3CCN(C)CC3)C(=O)[C@H](CC(C)C)N2C1=O.
What is the InChIKey of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is UOTVGZLWPJMZLM-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-13(2)10-16-19(25)23(15-6-8-22(5)9-7-15)12-18-21-27-17(11-14(3)4)20(26)24(16)18/h13-18,21H,6-12H2,1-5H3/t16-,17+,18+/m0/s1.
What are the key properties of (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 380.53 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-1,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170122947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).