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

C26H46ClN4O7P — CID 169028976

IUPAC(3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(=O)(OCC)C(Cl)C(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C26H46ClN4O7P/c1-8-36-39(35,37-9-2)23(27)26(34)31-22-16-29(19-10-12-28(7)13-11-19)24(32)20(14-17(3)4)30(22)25(33)21(38-31)15-18(5)6/h17-23H,8-16H2,1-7H3/t20-,21+,22-,23?/m0/s1
InChIKeyGWPZGUCGVXFZMD-SMAIGVGUSA-N
MW593.10 g/mol
LogP3.51
Rot. Bonds11

About (3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 169028976) has the molecular formula C26H46ClN4O7P and a molecular weight of 593.10 g/mol. Its IUPAC name is (3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID169028976
Molecular FormulaC26H46ClN4O7P
Molecular Weight593.10 g/mol
Exact Mass592.28
IUPAC Name(3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(=O)(OCC)C(Cl)C(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C26H46ClN4O7P/c1-8-36-39(35,37-9-2)23(27)26(34)31-22-16-29(19-10-12-28(7)13-11-19)24(32)20(14-17(3)4)30(22)25(33)21(38-31)15-18(5)6/h17-23H,8-16H2,1-7H3/t20-,21+,22-,23?/m0/s1
InChIKeyGWPZGUCGVXFZMD-SMAIGVGUSA-N
XLogP3.51
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.10
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 169028976) is (3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CCOP(=O)(OCC)C(Cl)C(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C.
What is the InChIKey of (3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione?
The InChIKey is GWPZGUCGVXFZMD-SMAIGVGUSA-N. The full InChI is InChI=1S/C26H46ClN4O7P/c1-8-36-39(35,37-9-2)23(27)26(34)31-22-16-29(19-10-12-28(7)13-11-19)24(32)20(14-17(3)4)30(22)25(33)21(38-31)15-18(5)6/h17-23H,8-16H2,1-7H3/t20-,21+,22-,23?/m0/s1.
What are the key properties of (3R,6S,9aS)-1-(2-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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 593.10 g/mol, XLogP of 3.51, 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-chloro-2-diethoxyphosphorylacetyl)-8-(1-methylpiperidin-4-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 169028976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).