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

C28H35F3N6O3 — CID 42803625

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

[3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 42803625) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is [3-[2-(dimethylamino)ethyl]-8-nitro-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: [3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 42803625
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: [3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: CN(C)CCN1CCN2c3ccc([N+](=O)[O-])cc3CC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2C1
• InChI: InChI=1S/C28H35F3N6O3/c1-32(2)8-9-33-10-15-36-25-7-6-23(37(39)40)16-20(25)17-24(26(36)19-33)27(38)35-13-11-34(12-14-35)22-5-3-4-21(18-22)28(29,30)31/h3-7,16,18,24,26H,8-15,17,19H2,1-2H3
• InChIKey: DLPRFWRTYDYPEA-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 76.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
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 [3-[2-(dimethylamino)ethyl]-8-nitro-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 [3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42803625) is [3-[2-(dimethylamino)ethyl]-8-nitro-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 [3-[2-(dimethylamino)ethyl]-8-nitro-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 [3-[2-(dimethylamino)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CN(C)CCN1CCN2c3ccc([N+](=O)[O-])cc3CC(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C2C1.

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

The InChIKey is DLPRFWRTYDYPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-32(2)8-9-33-10-15-36-25-7-6-23(37(39)40)16-20(25)17-24(26(36)19-33)27(38)35-13-11-34(12-14-35)22-5-3-4-21(18-22)28(29,30)31/h3-7,16,18,24,26H,8-15,17,19H2,1-2H3.

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

[3-[2-(dimethylamino)ethyl]-8-nitro-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 560.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(dimethylamino)ethyl]-8-nitro-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 42803625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).