ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate

C26H30ClN5O5 — CID 93123205

About ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate

ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (PubChem CID 93123205) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 93123205
• Molecular Formula: C26H30ClN5O5
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.19
• IUPAC Name: ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-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(c4ccccc4Cl)C[C@H]23)CC1
• InChI: InChI=1S/C26H30ClN5O5/c1-2-37-26(34)29-11-9-28(10-12-29)25(33)20-16-18-15-19(32(35)36)7-8-22(18)31-14-13-30(17-24(20)31)23-6-4-3-5-21(23)27/h3-8,15,20,24H,2,9-14,16-17H2,1H3/t20-,24-/m1/s1
• InChIKey: QYFXLUYOINRYBS-HYBUGGRVSA-N
• XLogP: 3.42
• TPSA: 99.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (CID 93123205) is ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-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(c4ccccc4Cl)C[C@H]23)CC1.

What is the InChIKey of ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

The InChIKey is QYFXLUYOINRYBS-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-2-37-26(34)29-11-9-28(10-12-29)25(33)20-16-18-15-19(32(35)36)7-8-22(18)31-14-13-30(17-24(20)31)23-6-4-3-5-21(23)27/h3-8,15,20,24H,2,9-14,16-17H2,1H3/t20-,24-/m1/s1.

What are the key properties of ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 528.01 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(4aS,5R)-3-(2-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 93123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).