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

C28H42N4O5 — CID 169028986

IUPACbenzyl (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
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)[C@H]2CN(C3CCNCC3)C(=O)[C@H](CC(C)(C)C)N2C1=O
InChIInChI=1S/C28H42N4O5/c1-19(2)15-23-26(34)31-22(16-28(3,4)5)25(33)30(21-11-13-29-14-12-21)17-24(31)32(37-23)27(35)36-18-20-9-7-6-8-10-20/h6-10,19,21-24,29H,11-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyXMFAYDONGQENMF-VXNXHJTFSA-N
MW514.67 g/mol
LogP3.54
Rot. Bonds6

About 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

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 (PubChem CID 169028986) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID169028986
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Namebenzyl (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
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)[C@H]2CN(C3CCNCC3)C(=O)[C@H](CC(C)(C)C)N2C1=O
InChIInChI=1S/C28H42N4O5/c1-19(2)15-23-26(34)31-22(16-28(3,4)5)25(33)30(21-11-13-29-14-12-21)17-24(31)32(37-23)27(35)36-18-20-9-7-6-8-10-20/h6-10,19,21-24,29H,11-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyXMFAYDONGQENMF-VXNXHJTFSA-N
XLogP3.54
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
benzyl (3R,6S)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-6-[4-(quinolin-2-ylmethylamino)butyl]-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 167003990
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
3-[(3S,6S)-3,6-dibenzyl-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 170355883
[2-[(E)-3-[(3R,6S,9aS)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-4,7-dioxo-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-1-yl]-3-oxoprop-1-enyl]-1,3-benzothiazol-5-yl] dihydrogen phosphate
CID 168994648
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
tert-butyl N-[4-[(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]butyl]-N-benzylcarbamate
CID 170123071
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
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl (5R)-5-(2-methylpropyl)-3-oxo-1,2-oxazolidine-2-carboxylate
CID 11208179
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H]1ON(C(=O)OCc2ccccc2)[C@H]2CN(C3CCNCC3)C(=O)[C@H](CC(C)(C)C)N2C1=O.
What is the InChIKey of 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?
The InChIKey is XMFAYDONGQENMF-VXNXHJTFSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-19(2)15-23-26(34)31-22(16-28(3,4)5)25(33)30(21-11-13-29-14-12-21)17-24(31)32(37-23)27(35)36-18-20-9-7-6-8-10-20/h6-10,19,21-24,29H,11-18H2,1-5H3/t22-,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.67 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).