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

C30H32BrF3N6O2 — CID 58525073

IUPAC1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(Br)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H32BrF3N6O2/c1-38-10-8-20(9-11-38)36-29(42)18-6-12-39(13-7-18)26-5-3-21(15-23(26)30(32,33)34)40-17-27(41)37-25-16-35-24-4-2-19(31)14-22(24)28(25)40/h2-5,14-16,18,20H,6-13,17H2,1H3,(H,36,42)(H,37,41)
InChIKeyFKTNIMCWIXWBEW-UHFFFAOYSA-N
MW645.52 g/mol
LogP5.53
Rot. Bonds4

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

1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 58525073) has the molecular formula C30H32BrF3N6O2 and a molecular weight of 645.52 g/mol. Its IUPAC name is 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID58525073
Molecular FormulaC30H32BrF3N6O2
Molecular Weight645.52 g/mol
Exact Mass644.17
IUPAC Name1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(Br)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C30H32BrF3N6O2/c1-38-10-8-20(9-11-38)36-29(42)18-6-12-39(13-7-18)26-5-3-21(15-23(26)30(32,33)34)40-17-27(41)37-25-16-35-24-4-2-19(31)14-22(24)28(25)40/h2-5,14-16,18,20H,6-13,17H2,1H3,(H,36,42)(H,37,41)
InChIKeyFKTNIMCWIXWBEW-UHFFFAOYSA-N
XLogP5.53
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.52
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide (CID 58525073) is 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide is CN1CCC(NC(=O)C2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(Br)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is FKTNIMCWIXWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrF3N6O2/c1-38-10-8-20(9-11-38)36-29(42)18-6-12-39(13-7-18)26-5-3-21(15-23(26)30(32,33)34)40-17-27(41)37-25-16-35-24-4-2-19(31)14-22(24)28(25)40/h2-5,14-16,18,20H,6-13,17H2,1H3,(H,36,42)(H,37,41).
What are the key properties of 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 645.52 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-bromo-3-oxo-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 58525073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).