2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline

C26H26ClN5 — CID 118732683

IUPAC2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline
SMILESCC1=CC(C)(C)N(Cc2cn(Cc3cc4cc(C)ccc4nc3Cl)nn2)c2ccccc21
InChIInChI=1S/C26H26ClN5/c1-17-9-10-23-19(11-17)12-20(25(27)28-23)14-31-15-21(29-30-31)16-32-24-8-6-5-7-22(24)18(2)13-26(32,3)4/h5-13,15H,14,16H2,1-4H3
InChIKeyGKSYQEBFSGRUSH-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.04
Rot. Bonds4

About 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline

2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline (PubChem CID 118732683) has the molecular formula C26H26ClN5 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline
PubChem CID118732683
Molecular FormulaC26H26ClN5
Molecular Weight443.98 g/mol
Exact Mass443.19
IUPAC Name2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline
SMILESCC1=CC(C)(C)N(Cc2cn(Cc3cc4cc(C)ccc4nc3Cl)nn2)c2ccccc21
InChIInChI=1S/C26H26ClN5/c1-17-9-10-23-19(11-17)12-20(25(27)28-23)14-31-15-21(29-30-31)16-32-24-8-6-5-7-22(24)18(2)13-26(32,3)4/h5-13,15H,14,16H2,1-4H3
InChIKeyGKSYQEBFSGRUSH-UHFFFAOYSA-N
XLogP6.04
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline?
The IUPAC name of 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline (CID 118732683) is 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline.
What is the SMILES notation for 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline?
The canonical SMILES for 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline is CC1=CC(C)(C)N(Cc2cn(Cc3cc4cc(C)ccc4nc3Cl)nn2)c2ccccc21.
What is the InChIKey of 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline?
The InChIKey is GKSYQEBFSGRUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5/c1-17-9-10-23-19(11-17)12-20(25(27)28-23)14-31-15-21(29-30-31)16-32-24-8-6-5-7-22(24)18(2)13-26(32,3)4/h5-13,15H,14,16H2,1-4H3.
What are the key properties of 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline?
2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline has a molecular weight of 443.98 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-3-[[4-[(2,2,4-trimethylquinolin-1-yl)methyl]triazol-1-yl]methyl]quinoline is sourced from PubChem (CID 118732683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).