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

C28H49N4O6P — CID 170122142

IUPAC(3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(C)(=O)CC(=O)N1O[C@H](CC2CC2)C(=O)N2[C@@H]1CN(C1CCN(C(C)C)CC1)C(=O)[C@@H]2CC(C)(C)C
InChIInChI=1S/C28H49N4O6P/c1-8-37-39(7,36)18-25(33)32-24-17-30(21-11-13-29(14-12-21)19(2)3)26(34)22(16-28(4,5)6)31(24)27(35)23(38-32)15-20-9-10-20/h19-24H,8-18H2,1-7H3/t22-,23+,24-,39?/m0/s1
InChIKeyACFILMQFTUNTKR-GAMAXMHISA-N
MW568.70 g/mol
LogP3.55
Rot. Bonds9

About (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (PubChem CID 170122142) has the molecular formula C28H49N4O6P and a molecular weight of 568.70 g/mol. Its IUPAC name is (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
PubChem CID170122142
Molecular FormulaC28H49N4O6P
Molecular Weight568.70 g/mol
Exact Mass568.34
IUPAC Name(3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione
SMILESCCOP(C)(=O)CC(=O)N1O[C@H](CC2CC2)C(=O)N2[C@@H]1CN(C1CCN(C(C)C)CC1)C(=O)[C@@H]2CC(C)(C)C
InChIInChI=1S/C28H49N4O6P/c1-8-37-39(7,36)18-25(33)32-24-17-30(21-11-13-29(14-12-21)19(2)3)26(34)22(16-28(4,5)6)31(24)27(35)23(38-32)15-20-9-10-20/h19-24H,8-18H2,1-7H3/t22-,23+,24-,39?/m0/s1
InChIKeyACFILMQFTUNTKR-GAMAXMHISA-N
XLogP3.55
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione (CID 170122142) is (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-8-(1-propan-2-ylpiperidin-4-yl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-4,7-dione is CCOP(C)(=O)CC(=O)N1O[C@H](CC2CC2)C(=O)N2[C@@H]1CN(C1CCN(C(C)C)CC1)C(=O)[C@@H]2CC(C)(C)C.
What is the InChIKey of (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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 ACFILMQFTUNTKR-GAMAXMHISA-N. The full InChI is InChI=1S/C28H49N4O6P/c1-8-37-39(7,36)18-25(33)32-24-17-30(21-11-13-29(14-12-21)19(2)3)26(34)22(16-28(4,5)6)31(24)27(35)23(38-32)15-20-9-10-20/h19-24H,8-18H2,1-7H3/t22-,23+,24-,39?/m0/s1.
What are the key properties of (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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 568.70 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9aS)-3-(cyclopropylmethyl)-6-(2,2-dimethylpropyl)-1-[2-[ethoxy(methyl)phosphoryl]acetyl]-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 170122142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).