4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

C29H31BrF3N7O2 — CID 58525105

About 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide

4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 58525105) has the molecular formula C29H31BrF3N7O2 and a molecular weight of 646.51 g/mol. Its IUPAC name is 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• PubChem CID: 58525105
• Molecular Formula: C29H31BrF3N7O2
• Molecular Weight: 646.51 g/mol
• Exact Mass: 645.17
• IUPAC Name: 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
• SMILES: CN1CCC(NC(=O)N2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(Br)cc6c54)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C29H31BrF3N7O2/c1-37-8-6-19(7-9-37)35-28(42)39-12-10-38(11-13-39)25-5-3-20(15-22(25)29(31,32)33)40-17-26(41)36-24-16-34-23-4-2-18(30)14-21(23)27(24)40/h2-5,14-16,19H,6-13,17H2,1H3,(H,35,42)(H,36,41)
• InChIKey: WOHZTUPDJZUKJQ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The IUPAC name of 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide (CID 58525105) is 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The canonical SMILES for 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is CN1CCC(NC(=O)N2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(Br)cc6c54)cc3C(F)(F)F)CC2)CC1.

What is the InChIKey of 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

The InChIKey is WOHZTUPDJZUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF3N7O2/c1-37-8-6-19(7-9-37)35-28(42)39-12-10-38(11-13-39)25-5-3-20(15-22(25)29(31,32)33)40-17-26(41)36-24-16-34-23-4-2-18(30)14-21(23)27(24)40/h2-5,14-16,19H,6-13,17H2,1H3,(H,35,42)(H,36,41).

What are the key properties of 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide?

4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 646.51 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 58525105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).