ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate

C28H31N5O5 — CID 99730204

About ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate (PubChem CID 99730204) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
• PubChem CID: 99730204
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4C#N)C[C@@H]23)C1
• InChI: InChI=1S/C28H31N5O5/c1-2-38-28(35)20-7-5-11-31(17-20)27(34)23-15-21-14-22(33(36)37)9-10-25(21)32-13-12-30(18-26(23)32)24-8-4-3-6-19(24)16-29/h3-4,6,8-10,14,20,23,26H,2,5,7,11-13,15,17-18H2,1H3/t20-,23-,26+/m1/s1
• InChIKey: CQAYTTQGQJSGDT-WIOYSNFSSA-N
• XLogP: 3.14
• TPSA: 120.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.14
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 (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate (CID 99730204) is ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4C#N)C[C@@H]23)C1.

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

The InChIKey is CQAYTTQGQJSGDT-WIOYSNFSSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-2-38-28(35)20-7-5-11-31(17-20)27(34)23-15-21-14-22(33(36)37)9-10-25(21)32-13-12-30(18-26(23)32)24-8-4-3-6-19(24)16-29/h3-4,6,8-10,14,20,23,26H,2,5,7,11-13,15,17-18H2,1H3/t20-,23-,26+/m1/s1.

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

ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[(4aR,5R)-3-(2-cyanophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 99730204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).