(3R,6S,9aS)-1-(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

C26H47N4O7P — CID 169029006

IUPAC(3R,6S,9aS)-1-(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)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C)OCC
InChIInChI=1S/C26H47N4O7P/c1-8-35-38(34,36-9-2)17-24(31)30-23-16-28(20-10-12-27(7)13-11-20)25(32)21(14-18(3)4)29(23)26(33)22(37-30)15-19(5)6/h18-23H,8-17H2,1-7H3/t21-,22+,23-/m0/s1
InChIKeyKEDTYNYSAJPPQP-ZRBLBEILSA-N
MW558.66 g/mol
LogP2.95
Rot. Bonds11

About (3R,6S,9aS)-1-(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-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 169029006) has the molecular formula C26H47N4O7P and a molecular weight of 558.66 g/mol. Its IUPAC name is (3R,6S,9aS)-1-(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-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 CID169029006
Molecular FormulaC26H47N4O7P
Molecular Weight558.66 g/mol
Exact Mass558.32
IUPAC Name(3R,6S,9aS)-1-(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)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C)OCC
InChIInChI=1S/C26H47N4O7P/c1-8-35-38(34,36-9-2)17-24(31)30-23-16-28(20-10-12-27(7)13-11-20)25(32)21(14-18(3)4)29(23)26(33)22(37-30)15-19(5)6/h18-23H,8-17H2,1-7H3/t21-,22+,23-/m0/s1
InChIKeyKEDTYNYSAJPPQP-ZRBLBEILSA-N
XLogP2.95
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.95
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)-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-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 169029006) is (3R,6S,9aS)-1-(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-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-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)(CC(=O)N1O[C@H](CC(C)C)C(=O)N2[C@@H]1CN(C1CCN(C)CC1)C(=O)[C@@H]2CC(C)C)OCC.
What is the InChIKey of (3R,6S,9aS)-1-(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 KEDTYNYSAJPPQP-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H47N4O7P/c1-8-35-38(34,36-9-2)17-24(31)30-23-16-28(20-10-12-27(7)13-11-20)25(32)21(14-18(3)4)29(23)26(33)22(37-30)15-19(5)6/h18-23H,8-17H2,1-7H3/t21-,22+,23-/m0/s1.
What are the key properties of (3R,6S,9aS)-1-(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-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 558.66 g/mol, XLogP of 2.95, 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)-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 169029006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).