2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide

C25H30N6O — CID 50900556

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
SMILESCc1nnc2n1-c1ccc(NC(=O)CN3CCCN(Cc4ccccc4)CC3)cc1CC2
InChIInChI=1S/C25H30N6O/c1-19-27-28-24-11-8-21-16-22(9-10-23(21)31(19)24)26-25(32)18-30-13-5-12-29(14-15-30)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,16H,5,8,11-15,17-18H2,1H3,(H,26,32)
InChIKeyWCEBPSJKKCJJQS-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.82
Rot. Bonds5

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide (PubChem CID 50900556) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
PubChem CID50900556
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
SMILESCc1nnc2n1-c1ccc(NC(=O)CN3CCCN(Cc4ccccc4)CC3)cc1CC2
InChIInChI=1S/C25H30N6O/c1-19-27-28-24-11-8-21-16-22(9-10-23(21)31(19)24)26-25(32)18-30-13-5-12-29(14-15-30)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,16H,5,8,11-15,17-18H2,1H3,(H,26,32)
InChIKeyWCEBPSJKKCJJQS-UHFFFAOYSA-N
XLogP2.82
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 44587765
2-[4-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 25188157
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 70690547
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 16618248
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-oxo-4,5-dihydro-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide
CID 70690546
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
N-(1-butyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 71494390
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16618211
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-methylbenzamide
CID 55409462
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide (CID 50900556) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide is Cc1nnc2n1-c1ccc(NC(=O)CN3CCCN(Cc4ccccc4)CC3)cc1CC2.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
The InChIKey is WCEBPSJKKCJJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-19-27-28-24-11-8-21-16-22(9-10-23(21)31(19)24)26-25(32)18-30-13-5-12-29(14-15-30)17-20-6-3-2-4-7-20/h2-4,6-7,9-10,16H,5,8,11-15,17-18H2,1H3,(H,26,32).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide has a molecular weight of 430.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(1-methyl-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-7-yl)acetamide is sourced from PubChem (CID 50900556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).