(4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C28H29FN4O4 — CID 93123160

About (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123160) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93123160
• Molecular Formula: C28H29FN4O4
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.22
• IUPAC Name: (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@H]23)cc1
• InChI: InChI=1S/C28H29FN4O4/c1-37-22-9-6-19(7-10-22)12-13-30-28(34)23-17-20-16-21(33(35)36)8-11-25(20)32-15-14-31(18-27(23)32)26-5-3-2-4-24(26)29/h2-11,16,23,27H,12-15,17-18H2,1H3,(H,30,34)/t23-,27+/m0/s1
• InChIKey: SQSSWYAVZSNMNV-WNCULLNHSA-N
• XLogP: 3.97
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123160) is (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@H]23)cc1.

What is the InChIKey of (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is SQSSWYAVZSNMNV-WNCULLNHSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-37-22-9-6-19(7-10-22)12-13-30-28(34)23-17-20-16-21(33(35)36)8-11-25(20)32-15-14-31(18-27(23)32)26-5-3-2-4-24(26)29/h2-11,16,23,27H,12-15,17-18H2,1H3,(H,30,34)/t23-,27+/m0/s1.

What are the key properties of (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 504.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-3-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).