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

C27H33N5O5 — CID 93123170

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

ethyl 4-[(4aS,5R)-3-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (PubChem CID 93123170) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 4-[(4aS,5R)-3-benzyl-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-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate
• PubChem CID: 93123170
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: ethyl 4-[(4aS,5R)-3-benzyl-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(Cc4ccccc4)C[C@H]23)CC1
• InChI: InChI=1S/C27H33N5O5/c1-2-37-27(34)30-13-11-29(12-14-30)26(33)23-17-21-16-22(32(35)36)8-9-24(21)31-15-10-28(19-25(23)31)18-20-6-4-3-5-7-20/h3-9,16,23,25H,2,10-15,17-19H2,1H3/t23-,25-/m1/s1
• InChIKey: RKPUPDMCZUNPNF-ILBGXUMGSA-N
• XLogP: 2.76
• TPSA: 99.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	2.76
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-benzyl-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-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate (CID 93123170) is ethyl 4-[(4aS,5R)-3-benzyl-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-benzyl-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-benzyl-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(Cc4ccccc4)C[C@H]23)CC1.

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

The InChIKey is RKPUPDMCZUNPNF-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-2-37-27(34)30-13-11-29(12-14-30)26(33)23-17-21-16-22(32(35)36)8-9-24(21)31-15-10-28(19-25(23)31)18-20-6-4-3-5-7-20/h3-9,16,23,25H,2,10-15,17-19H2,1H3/t23-,25-/m1/s1.

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

ethyl 4-[(4aS,5R)-3-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 2.76, 5 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-benzyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 93123170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).