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

C28H29FN4O5 — CID 93118962

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

(4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118962) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93118962
• Molecular Formula: C28H29FN4O5
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1OC
• InChI: InChI=1S/C28H29FN4O5/c1-37-26-10-7-21(15-27(26)38-2)30-28(34)23-14-19-13-22(33(35)36)8-9-24(19)32-12-11-31(17-25(23)32)16-18-3-5-20(29)6-4-18/h3-10,13,15,23,25H,11-12,14,16-17H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
• InChIKey: ZAGSPZJLBJOUSG-UKILVPOCSA-N
• XLogP: 4.25
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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 (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118962) is (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(NC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)cc1OC.

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

The InChIKey is ZAGSPZJLBJOUSG-UKILVPOCSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-37-26-10-7-21(15-27(26)38-2)30-28(34)23-14-19-13-22(33(35)36)8-9-24(19)32-12-11-31(17-25(23)32)16-18-3-5-20(29)6-4-18/h3-10,13,15,23,25H,11-12,14,16-17H2,1-2H3,(H,30,34)/t23-,25+/m0/s1.

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

(4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).