(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

C25H29N3O5 — CID 170356026

IUPAC(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)CN1CC2N(C(=O)O)O[C@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C25H29N3O5/c1-17(2)15-26-16-22-27(20(23(26)29)13-18-9-5-3-6-10-18)24(30)21(33-28(22)25(31)32)14-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,31,32)/t20-,21+,22?/m0/s1
InChIKeyWUTNTWCWGCNHCW-UGGDCYSXSA-N
MW451.52 g/mol
LogP2.79
Rot. Bonds6

About (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid

(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (PubChem CID 170356026) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
PubChem CID170356026
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)CN1CC2N(C(=O)O)O[C@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C25H29N3O5/c1-17(2)15-26-16-22-27(20(23(26)29)13-18-9-5-3-6-10-18)24(30)21(33-28(22)25(31)32)14-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,31,32)/t20-,21+,22?/m0/s1
InChIKeyWUTNTWCWGCNHCW-UGGDCYSXSA-N
XLogP2.79
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The IUPAC name of (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (CID 170356026) is (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.
What is the SMILES notation for (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The canonical SMILES for (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is CC(C)CN1CC2N(C(=O)O)O[C@H](Cc3ccccc3)C(=O)N2[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The InChIKey is WUTNTWCWGCNHCW-UGGDCYSXSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(2)15-26-16-22-27(20(23(26)29)13-18-9-5-3-6-10-18)24(30)21(33-28(22)25(31)32)14-19-11-7-4-8-12-19/h3-12,17,20-22H,13-16H2,1-2H3,(H,31,32)/t20-,21+,22?/m0/s1.
What are the key properties of (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
(3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3,6-dibenzyl-8-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is sourced from PubChem (CID 170356026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).