3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C23H28N4O3 — CID 121435304

IUPAC3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C23H28N4O3/c1-2-19(15-18-7-4-3-5-8-18)21(28)25-13-10-23(30,11-14-25)16-26-17-24-27-12-6-9-20(27)22(26)29/h3-9,12,17,19,30H,2,10-11,13-16H2,1H3
InChIKeyJKHLJKWNRKCHDG-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.12
Rot. Bonds6

About 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435304) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435304
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C23H28N4O3/c1-2-19(15-18-7-4-3-5-8-18)21(28)25-13-10-23(30,11-14-25)16-26-17-24-27-12-6-9-20(27)22(26)29/h3-9,12,17,19,30H,2,10-11,13-16H2,1H3
InChIKeyJKHLJKWNRKCHDG-UHFFFAOYSA-N
XLogP2.12
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one 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-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]-1-piperidino-1-ethanone
CID 20889313
N-benzyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514420
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 9872853
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
(3-Phenyl-3,4-dihydropyrazol-2-yl)-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
CID 122703666
3-[1-[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 145961517
3-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
4-Methyl-2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 16017226
N-(3-Acetylphenyl)-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamide
CID 16017267
2-{2-[4-(2,5-dimethylphenyl)piperazino]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one
CID 22514332
N-(4-methylbenzyl)-2-[1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl]acetamide
CID 22514359
2-[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 22514539

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435304) is 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1.
What is the InChIKey of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is JKHLJKWNRKCHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-19(15-18-7-4-3-5-8-18)21(28)25-13-10-23(30,11-14-25)16-26-17-24-27-12-6-9-20(27)22(26)29/h3-9,12,17,19,30H,2,10-11,13-16H2,1H3.
What are the key properties of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 408.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).