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

C26H47N4O6P — CID 170122127

IUPAC(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-4-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)CC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C26H47N4O6P/c1-8-35-37(7,34)17-24(31)30-23-16-28(20-10-9-12-27(6)13-11-20)25(32)21(14-18(2)3)29(23)26(33)22(36-30)15-19(4)5/h18-23H,8-17H2,1-7H3/t20?,21-,22+,23-,37?/m0/s1
InChIKeyCETKAJFVBPMBMI-MNKNBKFKSA-N
MW542.66 g/mol
LogP3.02
Rot. Bonds9

About (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122127) has the molecular formula C26H47N4O6P and a molecular weight of 542.66 g/mol. Its IUPAC name is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122127
Molecular FormulaC26H47N4O6P
Molecular Weight542.66 g/mol
Exact Mass542.32
IUPAC Name(3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-4-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)CC1)C(=O)[C@@H]2CC(C)C
InChIInChI=1S/C26H47N4O6P/c1-8-35-37(7,34)17-24(31)30-23-16-28(20-10-9-12-27(6)13-11-20)25(32)21(14-18(2)3)29(23)26(33)22(36-30)15-19(4)5/h18-23H,8-17H2,1-7H3/t20?,21-,22+,23-,37?/m0/s1
InChIKeyCETKAJFVBPMBMI-MNKNBKFKSA-N
XLogP3.02
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 53.02
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-(1-methylazepan-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-4-yl)-3,6-bis(2-methylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122127) is (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-4-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)CC1)C(=O)[C@@H]2CC(C)C.
What is the InChIKey of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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 CETKAJFVBPMBMI-MNKNBKFKSA-N. The full InChI is InChI=1S/C26H47N4O6P/c1-8-35-37(7,34)17-24(31)30-23-16-28(20-10-9-12-27(6)13-11-20)25(32)21(14-18(2)3)29(23)26(33)22(36-30)15-19(4)5/h18-23H,8-17H2,1-7H3/t20?,21-,22+,23-,37?/m0/s1.
What are the key properties of (3R,6S,9aS)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-methylazepan-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 542.66 g/mol, XLogP of 3.02, 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-methylazepan-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 170122127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).