8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline

C25H19ClF3N5 — CID 166547878

About 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline

8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline (PubChem CID 166547878) has the molecular formula C25H19ClF3N5 and a molecular weight of 481.91 g/mol. Its IUPAC name is 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline.

Molecular Properties

• Compound Name: 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline
• PubChem CID: 166547878
• Molecular Formula: C25H19ClF3N5
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.13
• IUPAC Name: 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline
• SMILES: Cn1nnc2nc(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)c3ccc(Cl)cc3c21
• InChI: InChI=1S/C25H19ClF3N5/c1-33-21-19-14-16(26)7-8-18(19)23(30-22(21)31-32-33)34-13-3-5-17-15(4-2-6-20(17)34)9-10-24(11-12-24)25(27,28)29/h2,4,6-8,14H,3,5,11-13H2,1H3
• InChIKey: JFYQZVJLIOQFEO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline?

The IUPAC name of 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline (CID 166547878) is 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline.

What is the SMILES notation for 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline?

The canonical SMILES for 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline is Cn1nnc2nc(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)c3ccc(Cl)cc3c21.

What is the InChIKey of 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline?

The InChIKey is JFYQZVJLIOQFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5/c1-33-21-19-14-16(26)7-8-18(19)23(30-22(21)31-32-33)34-13-3-5-17-15(4-2-6-20(17)34)9-10-24(11-12-24)25(27,28)29/h2,4,6-8,14H,3,5,11-13H2,1H3.

What are the key properties of 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline?

8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline has a molecular weight of 481.91 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]triazolo[4,5-c]isoquinoline is sourced from PubChem (CID 166547878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).