2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

C25H39N3O4 — CID 166630080

IUPAC2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)COC(=O)N1O[C@H](C(C)C)C(=O)N2[C@@H](CC(C)C)CN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H39N3O4/c1-17(2)12-21-14-26(13-20-10-8-7-9-11-20)15-22-27(21)24(29)23(19(5)6)32-28(22)25(30)31-16-18(3)4/h7-11,17-19,21-23H,12-16H2,1-6H3/t21-,22-,23+/m0/s1
InChIKeyTYUJURQMEJTEAR-RJGXRXQPSA-N
MW445.60 g/mol
LogP4.14
Rot. Bonds7

About 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (PubChem CID 166630080) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
PubChem CID166630080
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
SMILESCC(C)COC(=O)N1O[C@H](C(C)C)C(=O)N2[C@@H](CC(C)C)CN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H39N3O4/c1-17(2)12-21-14-26(13-20-10-8-7-9-11-20)15-22-27(21)24(29)23(19(5)6)32-28(22)25(30)31-16-18(3)4/h7-11,17-19,21-23H,12-16H2,1-6H3/t21-,22-,23+/m0/s1
InChIKeyTYUJURQMEJTEAR-RJGXRXQPSA-N
XLogP4.14
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate with MolForge

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Related Compounds

benzyl (3R,6S,9aS)-8-[3-(methylamino)propyl]-3,6-bis(2-methylpropyl)-4-oxo-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169029007
benzyl (3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169028986
benzyl (3R,6S)-8-(3-amino-3-oxopropyl)-6-(1H-imidazol-5-ylmethyl)-4,7-dioxo-3-propan-2-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170418674
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
2-methylpropyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
CID 142773340
(2S)-4-methyl-2-[(3R,6S)-3-methyl-6-(2-methylpropyl)-4,7-dioxo-1-(2-phenylethoxycarbonyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]pentanoic acid
CID 170418570
benzyl (3R,6S,9aS)-8-(1-cyclopropylpiperidin-4-yl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 169029005
(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
CID 170356026
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
ethyl (2R)-2-[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]propanoate
CID 175923548

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The IUPAC name of 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate (CID 166630080) is 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is CC(C)COC(=O)N1O[C@H](C(C)C)C(=O)N2[C@@H](CC(C)C)CN(Cc3ccccc3)C[C@H]12.
What is the InChIKey of 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
The InChIKey is TYUJURQMEJTEAR-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-17(2)12-21-14-26(13-20-10-8-7-9-11-20)15-22-27(21)24(29)23(19(5)6)32-28(22)25(30)31-16-18(3)4/h7-11,17-19,21-23H,12-16H2,1-6H3/t21-,22-,23+/m0/s1.
What are the key properties of 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate?
2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3R,6S,9aS)-8-benzyl-6-(2-methylpropyl)-4-oxo-3-propan-2-yl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 166630080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).