3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C22H28N4O3 — CID 169489947

IUPAC3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(Cc1ccccc1)C(=O)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C22H28N4O3/c1-17(14-18-6-3-2-4-7-18)20(27)24-12-9-22(29,10-13-24)15-25-16-23-26-11-5-8-19(26)21(25)28/h2-8,11,17,23,29H,9-10,12-16H2,1H3
InChIKeyRMFCFTAWVUXKFL-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.68
Rot. Bonds5

About 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489947) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489947
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(Cc1ccccc1)C(=O)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C22H28N4O3/c1-17(14-18-6-3-2-4-7-18)20(27)24-12-9-22(29,10-13-24)15-25-16-23-26-11-5-8-19(26)21(25)28/h2-8,11,17,23,29H,9-10,12-16H2,1H3
InChIKeyRMFCFTAWVUXKFL-UHFFFAOYSA-N
XLogP1.68
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
3-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
N-(2-hydroxy-2-methylpropyl)-4-[(4-pyridin-4-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 146487737
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
3-((4-hydroxy-1-(4-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)benzoyl)piperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489951
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
CID 121435261
3-[[1-(4-Benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435270
N-(4'-(4-hydroxy-4-((4-oxopyrrolo[2,1-f][1,2,4]triazin-3 (4H)-yl)methyl)piperidine-1-carbonyl)-[1, 1'-biphenyl]-2-yl)methacrylamide
CID 121435271
4-[3-[4-Hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
CID 121435273
3-[[4-Hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435281

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489947) is 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is CC(Cc1ccccc1)C(=O)N1CCC(O)(CN2CNn3cccc3C2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is RMFCFTAWVUXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(14-18-6-3-2-4-7-18)20(27)24-12-9-22(29,10-13-24)15-25-16-23-26-11-5-8-19(26)21(25)28/h2-8,11,17,23,29H,9-10,12-16H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 396.49 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).