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

C30H29ClF3N5O3 — CID 42803587

About [3-(2-chlorophenyl)-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-chlorophenyl)-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 42803587) has the molecular formula C30H29ClF3N5O3 and a molecular weight of 600.04 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-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-chlorophenyl)-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: 42803587
• Molecular Formula: C30H29ClF3N5O3
• Molecular Weight: 600.04 g/mol
• Exact Mass: 599.19
• IUPAC Name: [3-(2-chlorophenyl)-8-nitro-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(c3ccccc3Cl)CC12)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H29ClF3N5O3/c31-25-6-1-2-7-27(25)37-14-15-38-26-9-8-23(39(41)42)16-20(26)17-24(28(38)19-37)29(40)36-12-10-35(11-13-36)22-5-3-4-21(18-22)30(32,33)34/h1-9,16,18,24,28H,10-15,17,19H2
• InChIKey: DDLMTRCCTGNUCM-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.04
LogP ≤ 5	5.48
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 [3-(2-chlorophenyl)-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-chlorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 42803587) is [3-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-8-nitro-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(c3ccccc3Cl)CC12)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of [3-(2-chlorophenyl)-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 DDLMTRCCTGNUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O3/c31-25-6-1-2-7-27(25)37-14-15-38-26-9-8-23(39(41)42)16-20(26)17-24(28(38)19-37)29(40)36-12-10-35(11-13-36)22-5-3-4-21(18-22)30(32,33)34/h1-9,16,18,24,28H,10-15,17,19H2.

What are the key properties of [3-(2-chlorophenyl)-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-chlorophenyl)-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 600.04 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chlorophenyl)-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 42803587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).