(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C29H53N4O7P — CID 168994669

IUPAC(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C(C)C)CC1)C(=O)[C@@H]2CC(C)(C)C)OCC
InChIInChI=1S/C29H53N4O7P/c1-10-38-41(37,39-11-2)19-26(34)33-25-18-31(22-12-14-30(15-13-22)21(5)6)27(35)23(17-29(7,8)9)32(25)28(36)24(40-33)16-20(3)4/h20-25H,10-19H2,1-9H3/t23-,24+,25-/m0/s1
InChIKeyGHNRMYCHMJIHKS-GVAUOCQISA-N
MW600.74 g/mol
LogP4.12
Rot. Bonds11

About (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 168994669) has the molecular formula C29H53N4O7P and a molecular weight of 600.74 g/mol. Its IUPAC name is (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-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-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID168994669
Molecular FormulaC29H53N4O7P
Molecular Weight600.74 g/mol
Exact Mass600.37
IUPAC Name(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C(C)C)CC1)C(=O)[C@@H]2CC(C)(C)C)OCC
InChIInChI=1S/C29H53N4O7P/c1-10-38-41(37,39-11-2)19-26(34)33-25-18-31(22-12-14-30(15-13-22)21(5)6)27(35)23(17-29(7,8)9)32(25)28(36)24(40-33)16-20(3)4/h20-25H,10-19H2,1-9H3/t23-,24+,25-/m0/s1
InChIKeyGHNRMYCHMJIHKS-GVAUOCQISA-N
XLogP4.12
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 54.12
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-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-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-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 168994669) is (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-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-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-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-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CCOP(=O)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C(C)C)CC1)C(=O)[C@@H]2CC(C)(C)C)OCC.
What is the InChIKey of (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is GHNRMYCHMJIHKS-GVAUOCQISA-N. The full InChI is InChI=1S/C29H53N4O7P/c1-10-38-41(37,39-11-2)19-26(34)33-25-18-31(22-12-14-30(15-13-22)21(5)6)27(35)23(17-29(7,8)9)32(25)28(36)24(40-33)16-20(3)4/h20-25H,10-19H2,1-9H3/t23-,24+,25-/m0/s1.
What are the key properties of (3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
(3R,6S,9aS)-1-(2-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione has a molecular weight of 600.74 g/mol, XLogP of 4.12, 11 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-diethoxyphosphorylacetyl)-6-(2,2-dimethylpropyl)-3-(2-methylpropyl)-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is sourced from PubChem (CID 168994669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).