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

C39H38F3N7O2 — CID 46191629

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

N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 46191629) has the molecular formula C39H38F3N7O2 and a molecular weight of 693.77 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 46191629
• Molecular Formula: C39H38F3N7O2
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.30
• IUPAC Name: N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: CN1CCC(NC(=O)C2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C39H38F3N7O2/c1-47-14-12-28(13-15-47)45-38(51)24-10-16-48(17-11-24)35-9-7-29(20-31(35)39(40,41)42)49-23-36(50)46-34-22-44-33-8-6-25(19-30(33)37(34)49)27-18-26-4-2-3-5-32(26)43-21-27/h2-9,18-22,24,28H,10-17,23H2,1H3,(H,45,51)(H,46,50)
• InChIKey: GYQVKCXSYCSYKL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 46191629) is N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is CN1CCC(NC(=O)C2CCN(c3ccc(N4CC(=O)Nc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1.

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

The InChIKey is GYQVKCXSYCSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N7O2/c1-47-14-12-28(13-15-47)45-38(51)24-10-16-48(17-11-24)35-9-7-29(20-31(35)39(40,41)42)49-23-36(50)46-34-22-44-33-8-6-25(19-30(33)37(34)49)27-18-26-4-2-3-5-32(26)43-21-27/h2-9,18-22,24,28H,10-17,23H2,1H3,(H,45,51)(H,46,50).

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

N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 693.77 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydropyrazino[2,3-c]quinolin-1-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46191629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).