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

C29H31FN4O4 — CID 42800985

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

3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42800985) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 42800985
• Molecular Formula: C29H31FN4O4
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.23
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccccc1CCNC(=O)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)CC12
• InChI: InChI=1S/C29H31FN4O4/c1-38-28-5-3-2-4-21(28)12-13-31-29(35)25-17-22-16-24(34(36)37)10-11-26(22)33-15-14-32(19-27(25)33)18-20-6-8-23(30)9-7-20/h2-11,16,25,27H,12-15,17-19H2,1H3,(H,31,35)
• InChIKey: AGSCASBOLVUYHB-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	3.96
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 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42800985) is 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccccc1CCNC(=O)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)CC12.

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

The InChIKey is AGSCASBOLVUYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-38-28-5-3-2-4-21(28)12-13-31-29(35)25-17-22-16-24(34(36)37)10-11-26(22)33-15-14-32(19-27(25)33)18-20-6-8-23(30)9-7-20/h2-11,16,25,27H,12-15,17-19H2,1H3,(H,31,35).

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

3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42800985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).