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

C27H37N5O6 — CID 42800933

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

ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate (PubChem CID 42800933) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 42800933
• Molecular Formula: C27H37N5O6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)C2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)CC23)C1
• InChI: InChI=1S/C27H37N5O6/c1-2-38-27(35)19-6-5-11-30(16-19)26(34)22-15-20-14-21(32(36)37)7-8-23(20)31-13-12-28(17-24(22)31)18-25(33)29-9-3-4-10-29/h7-8,14,19,22,24H,2-6,9-13,15-18H2,1H3
• InChIKey: HZQYXUKHZABFHN-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 116.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	1.68
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 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate (CID 42800933) is ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2Cc3cc([N+](=O)[O-])ccc3N3CCN(CC(=O)N4CCCC4)CC23)C1.

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

The InChIKey is HZQYXUKHZABFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-2-38-27(35)19-6-5-11-30(16-19)26(34)22-15-20-14-21(32(36)37)7-8-23(20)31-13-12-28(17-24(22)31)18-25(33)29-9-3-4-10-29/h7-8,14,19,22,24H,2-6,9-13,15-18H2,1H3.

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

ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[8-nitro-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42800933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).