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

C25H45N4O6P — CID 170122123

IUPAC(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(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(C1CCCN(C)C1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C25H45N4O6P/c1-8-34-36(7,33)16-23(30)29-22-15-27(19-10-9-11-26(6)14-19)24(31)20(12-17(2)3)28(22)25(32)21(35-29)13-18(4)5/h17-22H,8-16H2,1-7H3/t19?,20-,21+,22-,36?/m0/s1
InChIKeySLEWFPCRFKZJRI-DWNSBIGLSA-N
MW528.63 g/mol
LogP2.63
Rot. Bonds9

About (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-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-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122123) has the molecular formula C25H45N4O6P and a molecular weight of 528.63 g/mol. Its IUPAC name is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-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-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122123
Molecular FormulaC25H45N4O6P
Molecular Weight528.63 g/mol
Exact Mass528.31
IUPAC Name(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(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(C1CCCN(C)C1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C25H45N4O6P/c1-8-34-36(7,33)16-23(30)29-22-15-27(19-10-9-11-26(6)14-19)24(31)20(12-17(2)3)28(22)25(32)21(35-29)13-18(4)5/h17-22H,8-16H2,1-7H3/t19?,20-,21+,22-,36?/m0/s1
InChIKeySLEWFPCRFKZJRI-DWNSBIGLSA-N
XLogP2.63
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 52.63
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]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-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-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122123) is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(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)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-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-3-yl)-3,6-bis(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(C1CCCN(C)C1)C(=O)[C@@H]2CC(C)C.
What is the InChIKey of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is SLEWFPCRFKZJRI-DWNSBIGLSA-N. The full InChI is InChI=1S/C25H45N4O6P/c1-8-34-36(7,33)16-23(30)29-22-15-27(19-10-9-11-26(6)14-19)24(31)20(12-17(2)3)28(22)25(32)21(35-29)13-18(4)5/h17-22H,8-16H2,1-7H3/t19?,20-,21+,22-,36?/m0/s1.
What are the key properties of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-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-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 528.63 g/mol, XLogP of 2.63, 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]-8-(1-methylpiperidin-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 170122123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).