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

C27H28FN5O3 — CID 93118950

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

(4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118950) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 93118950
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12
• InChI: InChI=1S/C27H28FN5O3/c28-21-6-4-19(5-7-21)17-31-13-14-32-25-9-8-23(33(35)36)15-20(25)16-24(26(32)18-31)27(34)30-12-10-22-3-1-2-11-29-22/h1-9,11,15,24,26H,10,12-14,16-18H2,(H,30,34)/t24-,26-/m1/s1
• InChIKey: KESTWDRSJQXAKU-AOYPEHQESA-N
• XLogP: 3.35
• TPSA: 91.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	3.35
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,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93118950) is (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

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

The canonical SMILES for (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12.

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

The InChIKey is KESTWDRSJQXAKU-AOYPEHQESA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-21-6-4-19(5-7-21)17-31-13-14-32-25-9-8-23(33(35)36)15-20(25)16-24(26(32)18-31)27(34)30-12-10-22-3-1-2-11-29-22/h1-9,11,15,24,26H,10,12-14,16-18H2,(H,30,34)/t24-,26-/m1/s1.

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

(4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).