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

C24H42N3O7P — CID 170122121

IUPAC(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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(C1CCOCC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C24H42N3O7P/c1-7-33-35(6,31)15-22(28)27-21-14-25(18-8-10-32-11-9-18)23(29)19(12-16(2)3)26(21)24(30)20(34-27)13-17(4)5/h16-21H,7-15H2,1-6H3/t19-,20+,21-,35?/m0/s1
InChIKeyCEXZPMUKEABGBV-AVRANMLHSA-N
MW515.59 g/mol
LogP2.71
Rot. Bonds9

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

(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122121) has the molecular formula C24H42N3O7P and a molecular weight of 515.59 g/mol. Its IUPAC name is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122121
Molecular FormulaC24H42N3O7P
Molecular Weight515.59 g/mol
Exact Mass515.28
IUPAC Name(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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(C1CCOCC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C24H42N3O7P/c1-7-33-35(6,31)15-22(28)27-21-14-25(18-8-10-32-11-9-18)23(29)19(12-16(2)3)26(21)24(30)20(34-27)13-17(4)5/h16-21H,7-15H2,1-6H3/t19-,20+,21-,35?/m0/s1
InChIKeyCEXZPMUKEABGBV-AVRANMLHSA-N
XLogP2.71
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122121) is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-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(C1CCOCC1)C(=O)[C@@H]2CC(C)C.
What is the InChIKey of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is CEXZPMUKEABGBV-AVRANMLHSA-N. The full InChI is InChI=1S/C24H42N3O7P/c1-7-33-35(6,31)15-22(28)27-21-14-25(18-8-10-32-11-9-18)23(29)19(12-16(2)3)26(21)24(30)20(34-27)13-17(4)5/h16-21H,7-15H2,1-6H3/t19-,20+,21-,35?/m0/s1.
What are the key properties of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 515.59 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-3,6-bis(2-methylpropyl)-8-(oxan-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170122121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).