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

C31H46N4O5 — CID 169029005

IUPACbenzyl (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
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)[C@H]2CN(C3CCN(C4CC4)CC3)C(=O)[C@H](CC(C)(C)C)N2C1=O
InChIInChI=1S/C31H46N4O5/c1-21(2)17-26-29(37)34-25(18-31(3,4)5)28(36)33(24-13-15-32(16-14-24)23-11-12-23)19-27(34)35(40-26)30(38)39-20-22-9-7-6-8-10-22/h6-10,21,23-27H,11-20H2,1-5H3/t25-,26+,27-/m0/s1
InChIKeyVZIKXDGNYXFPKI-VJGNERBWSA-N
MW554.73 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 169029005) has the molecular formula C31H46N4O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID169029005
Molecular FormulaC31H46N4O5
Molecular Weight554.73 g/mol
Exact Mass554.35
IUPAC Namebenzyl (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
SMILESCC(C)C[C@H]1ON(C(=O)OCc2ccccc2)[C@H]2CN(C3CCN(C4CC4)CC3)C(=O)[C@H](CC(C)(C)C)N2C1=O
InChIInChI=1S/C31H46N4O5/c1-21(2)17-26-29(37)34-25(18-31(3,4)5)28(36)33(24-13-15-32(16-14-24)23-11-12-23)19-27(34)35(40-26)30(38)39-20-22-9-7-6-8-10-22/h6-10,21,23-27H,11-20H2,1-5H3/t25-,26+,27-/m0/s1
InChIKeyVZIKXDGNYXFPKI-VJGNERBWSA-N
XLogP4.41
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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
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
[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
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
[(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
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
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
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H]1ON(C(=O)OCc2ccccc2)[C@H]2CN(C3CCN(C4CC4)CC3)C(=O)[C@H](CC(C)(C)C)N2C1=O.
What is the InChIKey of 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?
The InChIKey is VZIKXDGNYXFPKI-VJGNERBWSA-N. The full InChI is InChI=1S/C31H46N4O5/c1-21(2)17-26-29(37)34-25(18-31(3,4)5)28(36)33(24-13-15-32(16-14-24)23-11-12-23)19-27(34)35(40-26)30(38)39-20-22-9-7-6-8-10-22/h6-10,21,23-27H,11-20H2,1-5H3/t25-,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 554.73 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169029005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).