3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H26N4O3 — CID 121435237

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-17(18-6-3-2-4-7-18)14-20(27)24-12-9-22(29,10-13-24)15-25-16-23-26-11-5-8-19(26)21(25)28/h2-8,11,16-17,29H,9-10,12-15H2,1H3/t17-/m1/s1
InChIKeyBXIGMHDBRKSFSG-QGZVFWFLSA-N
MW394.48 g/mol
LogP2.04
Rot. Bonds5

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435237) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435237
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-17(18-6-3-2-4-7-18)14-20(27)24-12-9-22(29,10-13-24)15-25-16-23-26-11-5-8-19(26)21(25)28/h2-8,11,16-17,29H,9-10,12-15H2,1H3/t17-/m1/s1
InChIKeyBXIGMHDBRKSFSG-QGZVFWFLSA-N
XLogP2.04
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]-1-piperidino-1-ethanone
CID 20889313
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methylbenzamide
CID 9872853
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
2-[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 22514539
N-benzyl-N-methyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 22514399
2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-(2-phenylethyl)acetamide
CID 22514454
3-((1-(2'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489913
3-((1-(3'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489914

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435237) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BXIGMHDBRKSFSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-17(18-6-3-2-4-7-18)14-20(27)24-12-9-22(29,10-13-24)15-25-16-23-26-11-5-8-19(26)21(25)28/h2-8,11,16-17,29H,9-10,12-15H2,1H3/t17-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 394.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).