(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C30H30F3N5O3 — CID 42803607

About (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 42803607) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 42803607
• Molecular Formula: C30H30F3N5O3
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.23
• IUPAC Name: (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: O=C(C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H30F3N5O3/c31-30(32,33)22-5-4-8-24(19-22)34-11-13-35(14-12-34)29(39)26-18-21-17-25(38(40)41)9-10-27(21)37-16-15-36(20-28(26)37)23-6-2-1-3-7-23/h1-10,17,19,26,28H,11-16,18,20H2
• InChIKey: CKJAMPGZGNMENQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 73.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
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 (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42803607) is (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is CKJAMPGZGNMENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c31-30(32,33)22-5-4-8-24(19-22)34-11-13-35(14-12-34)29(39)26-18-21-17-25(38(40)41)9-10-27(21)37-16-15-36(20-28(26)37)23-6-2-1-3-7-23/h1-10,17,19,26,28H,11-16,18,20H2.

What are the key properties of (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

(8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 565.60 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42803607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).