(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione

C27H47N4O6P — CID 170122131

IUPAC(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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(C1CC3CCC(C1)N3C)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C27H47N4O6P/c1-8-36-38(7,35)16-25(32)31-24-15-29(21-13-19-9-10-20(14-21)28(19)6)26(33)22(11-17(2)3)30(24)27(34)23(37-31)12-18(4)5/h17-24H,8-16H2,1-7H3/t19?,20?,21?,22-,23+,24-,38?/m0/s1
InChIKeySZTLYHYTTRJMHF-URKHWAIOSA-N
MW554.67 g/mol
LogP3.16
Rot. Bonds9

About (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122131) has the molecular formula C27H47N4O6P and a molecular weight of 554.67 g/mol. Its IUPAC name is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122131
Molecular FormulaC27H47N4O6P
Molecular Weight554.67 g/mol
Exact Mass554.32
IUPAC Name(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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(C1CC3CCC(C1)N3C)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C27H47N4O6P/c1-8-36-38(7,35)16-25(32)31-24-15-29(21-13-19-9-10-20(14-21)28(19)6)26(33)22(11-17(2)3)30(24)27(34)23(37-31)12-18(4)5/h17-24H,8-16H2,1-7H3/t19?,20?,21?,22-,23+,24-,38?/m0/s1
InChIKeySZTLYHYTTRJMHF-URKHWAIOSA-N
XLogP3.16
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122131) is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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-(8-methyl-8-azabicyclo[3.2.1]octan-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-(8-methyl-8-azabicyclo[3.2.1]octan-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(C1CC3CCC(C1)N3C)C(=O)[C@@H]2CC(C)C.
What is the InChIKey of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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 SZTLYHYTTRJMHF-URKHWAIOSA-N. The full InChI is InChI=1S/C27H47N4O6P/c1-8-36-38(7,35)16-25(32)31-24-15-29(21-13-19-9-10-20(14-21)28(19)6)26(33)22(11-17(2)3)30(24)27(34)23(37-31)12-18(4)5/h17-24H,8-16H2,1-7H3/t19?,20?,21?,22-,23+,24-,38?/m0/s1.
What are the key properties of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(8-methyl-8-azabicyclo[3.2.1]octan-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-(8-methyl-8-azabicyclo[3.2.1]octan-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 554.67 g/mol, XLogP of 3.16, 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-(8-methyl-8-azabicyclo[3.2.1]octan-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 170122131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).