ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate

C26H36N6O6 — CID 99728369

About ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (PubChem CID 99728369) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 99728369
• Molecular Formula: C26H36N6O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.27
• IUPAC Name: ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)C[C@@H]23)CC1
• InChI: InChI=1S/C26H36N6O6/c1-2-38-26(35)30-12-10-29(11-13-30)25(34)21-16-19-15-20(32(36)37)5-6-22(19)31-14-9-27(17-23(21)31)18-24(33)28-7-3-4-8-28/h5-6,15,21,23H,2-4,7-14,16-18H2,1H3/t21-,23-/m0/s1
• InChIKey: YTXIPKMYYROYLL-GMAHTHKFSA-N
• XLogP: 1.18
• TPSA: 119.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (CID 99728369) is ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)C[C@@H]23)CC1.

What is the InChIKey of ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

The InChIKey is YTXIPKMYYROYLL-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-2-38-26(35)30-12-10-29(11-13-30)25(34)21-16-19-15-20(32(36)37)5-6-22(19)31-14-9-27(17-23(21)31)18-24(33)28-7-3-4-8-28/h5-6,15,21,23H,2-4,7-14,16-18H2,1H3/t21-,23-/m0/s1.

What are the key properties of ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4aR,5S)-8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 99728369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).