2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide

C25H26ClN7O — CID 155927849

IUPAC2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)nn2)c1
InChIInChI=1S/C25H26ClN7O/c1-18-3-2-4-20(13-18)28-25(34)17-33-16-21(29-30-33)15-31-9-11-32(12-10-31)24-7-8-27-23-14-19(26)5-6-22(23)24/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,28,34)
InChIKeyWANUOTJADJEOAT-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.75
Rot. Bonds6

About 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide

2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 155927849) has the molecular formula C25H26ClN7O and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID155927849
Molecular FormulaC25H26ClN7O
Molecular Weight475.98 g/mol
Exact Mass475.19
IUPAC Name2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)Cn2cc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)nn2)c1
InChIInChI=1S/C25H26ClN7O/c1-18-3-2-4-20(13-18)28-25(34)17-33-16-21(29-30-33)15-31-9-11-32(12-10-31)24-7-8-27-23-14-19(26)5-6-22(23)24/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,28,34)
InChIKeyWANUOTJADJEOAT-UHFFFAOYSA-N
XLogP3.75
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide (CID 155927849) is 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2cc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)nn2)c1.
What is the InChIKey of 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is WANUOTJADJEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O/c1-18-3-2-4-20(13-18)28-25(34)17-33-16-21(29-30-33)15-31-9-11-32(12-10-31)24-7-8-27-23-14-19(26)5-6-22(23)24/h2-8,13-14,16H,9-12,15,17H2,1H3,(H,28,34).
What are the key properties of 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide?
2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 475.98 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]triazol-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 155927849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).