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

C20H34N4O5 — CID 170355884

IUPAC3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)CC1ON(C(=O)O)C2CN(C3CCNCC3)C(=O)C(CC(C)C)N2C1=O
InChIInChI=1S/C20H34N4O5/c1-12(2)9-15-18(25)22(14-5-7-21-8-6-14)11-17-23(15)19(26)16(10-13(3)4)29-24(17)20(27)28/h12-17,21H,5-11H2,1-4H3,(H,27,28)
InChIKeyIOXPEDSIECQORT-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.49
Rot. Bonds5

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

3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (PubChem CID 170355884) has the molecular formula C20H34N4O5 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.

Molecular Properties

Compound Name3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
PubChem CID170355884
Molecular FormulaC20H34N4O5
Molecular Weight410.52 g/mol
Exact Mass410.25
IUPAC Name3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid
SMILESCC(C)CC1ON(C(=O)O)C2CN(C3CCNCC3)C(=O)C(CC(C)C)N2C1=O
InChIInChI=1S/C20H34N4O5/c1-12(2)9-15-18(25)22(14-5-7-21-8-6-14)11-17-23(15)19(26)16(10-13(3)4)29-24(17)20(27)28/h12-17,21H,5-11H2,1-4H3,(H,27,28)
InChIKeyIOXPEDSIECQORT-UHFFFAOYSA-N
XLogP1.49
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The IUPAC name of 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid (CID 170355884) is 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid.
What is the SMILES notation for 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The canonical SMILES for 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is CC(C)CC1ON(C(=O)O)C2CN(C3CCNCC3)C(=O)C(CC(C)C)N2C1=O.
What is the InChIKey of 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
The InChIKey is IOXPEDSIECQORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O5/c1-12(2)9-15-18(25)22(14-5-7-21-8-6-14)11-17-23(15)19(26)16(10-13(3)4)29-24(17)20(27)28/h12-17,21H,5-11H2,1-4H3,(H,27,28).
What are the key properties of 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid?
3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid has a molecular weight of 410.52 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-methylpropyl)-4,7-dioxo-8-piperidin-4-yl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylic acid is sourced from PubChem (CID 170355884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).