(3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C26H47N4O6P — CID 170122145

IUPAC(3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(C)(=O)CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)(C)C
InChIInChI=1S/C26H47N4O6P/c1-9-35-37(8,34)17-23(31)30-22-16-28(19-10-12-27(7)13-11-19)24(32)20(15-26(4,5)6)29(22)25(33)21(36-30)14-18(2)3/h18-22H,9-17H2,1-8H3/t20-,21+,22-,37?/m0/s1
InChIKeyXAKBXSOQHZKSHU-INPGBCLTSA-N
MW542.66 g/mol
LogP3.02
Rot. Bonds8

About (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122145) has the molecular formula C26H47N4O6P and a molecular weight of 542.66 g/mol. Its IUPAC name is (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122145
Molecular FormulaC26H47N4O6P
Molecular Weight542.66 g/mol
Exact Mass542.32
IUPAC Name(3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(C)(=O)CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)(C)C
InChIInChI=1S/C26H47N4O6P/c1-9-35-37(8,34)17-23(31)30-22-16-28(19-10-12-27(7)13-11-19)24(32)20(15-26(4,5)6)29(22)25(33)21(36-30)14-18(2)3/h18-22H,9-17H2,1-8H3/t20-,21+,22-,37?/m0/s1
InChIKeyXAKBXSOQHZKSHU-INPGBCLTSA-N
XLogP3.02
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122145) is (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CCOP(C)(=O)CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)(C)C.
What is the InChIKey of (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is XAKBXSOQHZKSHU-INPGBCLTSA-N. The full InChI is InChI=1S/C26H47N4O6P/c1-9-35-37(8,34)17-23(31)30-22-16-28(19-10-12-27(7)13-11-19)24(32)20(15-26(4,5)6)29(22)25(33)21(36-30)14-18(2)3/h18-22H,9-17H2,1-8H3/t20-,21+,22-,37?/m0/s1.
What are the key properties of (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 542.66 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170122145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).