benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine

C28H45N5O5 — CID 163240323

About benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine

benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine (PubChem CID 163240323) has the molecular formula C28H45N5O5 and a molecular weight of 531.70 g/mol. Its IUPAC name is benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine.

Molecular Properties

• Compound Name: benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine
• PubChem CID: 163240323
• Molecular Formula: C28H45N5O5
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.34
• IUPAC Name: benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine
• SMILES: CC(C)CC1ON(C(=O)OCc2ccccc2)C2CN(C3CCN(C)CC3)C(=O)CN2C1=O.CCCCN
• InChI: InChI=1S/C24H34N4O5.C4H11N/c1-17(2)13-20-23(30)27-15-22(29)26(19-9-11-25(3)12-10-19)14-21(27)28(33-20)24(31)32-16-18-7-5-4-6-8-18;1-2-3-4-5/h4-8,17,19-21H,9-16H2,1-3H3;2-5H2,1H3
• InChIKey: CHMYAYPNHSJZBB-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 108.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine?

The IUPAC name of benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine (CID 163240323) is benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine.

What is the SMILES notation for benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine?

The canonical SMILES for benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine is CC(C)CC1ON(C(=O)OCc2ccccc2)C2CN(C3CCN(C)CC3)C(=O)CN2C1=O.CCCCN.

What is the InChIKey of benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine?

The InChIKey is CHMYAYPNHSJZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5.C4H11N/c1-17(2)13-20-23(30)27-15-22(29)26(19-9-11-25(3)12-10-19)14-21(27)28(33-20)24(31)32-16-18-7-5-4-6-8-18;1-2-3-4-5/h4-8,17,19-21H,9-16H2,1-3H3;2-5H2,1H3.

What are the key properties of benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine?

benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine has a molecular weight of 531.70 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-(1-methylpiperidin-4-yl)-3-(2-methylpropyl)-4,7-dioxo-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate;butan-1-amine is sourced from PubChem (CID 163240323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).