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

C24H43N4O6PS — CID 170122118

IUPAC(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-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]2CCSC
InChIInChI=1S/C24H43N4O6PS/c1-7-33-35(5,32)16-22(29)28-21-15-26(18-8-11-25(4)12-9-18)23(30)19(10-13-36-6)27(21)24(31)20(34-28)14-17(2)3/h17-21H,7-16H2,1-6H3/t19-,20+,21-,35?/m0/s1
InChIKeyCBEJZFQWFHLPAQ-AVRANMLHSA-N
MW546.67 g/mol
LogP2.33
Rot. Bonds10

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

(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122118) has the molecular formula C24H43N4O6PS and a molecular weight of 546.67 g/mol. Its IUPAC name is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.

Molecular Properties

Compound Name(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122118
Molecular FormulaC24H43N4O6PS
Molecular Weight546.67 g/mol
Exact Mass546.26
IUPAC Name(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-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]2CCSC
InChIInChI=1S/C24H43N4O6PS/c1-7-33-35(5,32)16-22(29)28-21-15-26(18-8-11-25(4)12-9-18)23(30)19(10-13-36-6)27(21)24(31)20(34-28)14-17(2)3/h17-21H,7-16H2,1-6H3/t19-,20+,21-,35?/m0/s1
InChIKeyCBEJZFQWFHLPAQ-AVRANMLHSA-N
XLogP2.33
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The IUPAC name of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122118) is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione.
What is the SMILES notation for (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The canonical SMILES for (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-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]2CCSC.
What is the InChIKey of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is CBEJZFQWFHLPAQ-AVRANMLHSA-N. The full InChI is InChI=1S/C24H43N4O6PS/c1-7-33-35(5,32)16-22(29)28-21-15-26(18-8-11-25(4)12-9-18)23(30)19(10-13-36-6)27(21)24(31)20(34-28)14-17(2)3/h17-21H,7-16H2,1-6H3/t19-,20+,21-,35?/m0/s1.
What are the key properties of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 546.67 g/mol, XLogP of 2.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170122118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).