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

C26H42N4O4 — CID 169029007

IUPACbenzyl (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
SMILESCNCCCN1C[C@H](CC(C)C)N2C(=O)[C@@H](CC(C)C)ON(C(=O)OCc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H42N4O4/c1-19(2)14-22-16-28(13-9-12-27-5)17-24-29(22)25(31)23(15-20(3)4)34-30(24)26(32)33-18-21-10-7-6-8-11-21/h6-8,10-11,19-20,22-24,27H,9,12-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyXRAMYKCMDVZWRM-VXNXHJTFSA-N
MW474.65 g/mol
LogP3.48
Rot. Bonds10

About 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

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 (PubChem CID 169029007) has the molecular formula C26H42N4O4 and a molecular weight of 474.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID169029007
Molecular FormulaC26H42N4O4
Molecular Weight474.65 g/mol
Exact Mass474.32
IUPAC Namebenzyl (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
SMILESCNCCCN1C[C@H](CC(C)C)N2C(=O)[C@@H](CC(C)C)ON(C(=O)OCc3ccccc3)[C@H]2C1
InChIInChI=1S/C26H42N4O4/c1-19(2)14-22-16-28(13-9-12-27-5)17-24-29(22)25(31)23(15-20(3)4)34-30(24)26(32)33-18-21-10-7-6-8-11-21/h6-8,10-11,19-20,22-24,27H,9,12-18H2,1-5H3/t22-,23+,24-/m0/s1
InChIKeyXRAMYKCMDVZWRM-VXNXHJTFSA-N
XLogP3.48
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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,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
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
cyclohexylmethyl (3S,6S,9aS)-6-(4-aminobutyl)-3-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
CID 170355944
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
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (5R)-5-(2-methylpropyl)-3-oxo-1,2-oxazolidine-2-carboxylate
CID 11208179
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
4-(methylamino)-N-(1-phenylmethoxypropan-2-yl)butanamide
CID 119804040
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCCCN1C[C@H](CC(C)C)N2C(=O)[C@@H](CC(C)C)ON(C(=O)OCc3ccccc3)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is XRAMYKCMDVZWRM-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H42N4O4/c1-19(2)14-22-16-28(13-9-12-27-5)17-24-29(22)25(31)23(15-20(3)4)34-30(24)26(32)33-18-21-10-7-6-8-11-21/h6-8,10-11,19-20,22-24,27H,9,12-18H2,1-5H3/t22-,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.65 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169029007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).