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

C26H24N4O4 — CID 121435270

IUPAC3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIInChI=1S/C26H24N4O4/c31-23(19-5-2-1-3-6-19)20-8-10-21(11-9-20)24(32)28-15-12-26(34,13-16-28)17-29-18-27-30-14-4-7-22(30)25(29)33/h1-11,14,18,34H,12-13,15-17H2
InChIKeyZBPGMHYSNYCPJF-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.39
Rot. Bonds5

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

3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435270) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435270
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIInChI=1S/C26H24N4O4/c31-23(19-5-2-1-3-6-19)20-8-10-21(11-9-20)24(32)28-15-12-26(34,13-16-28)17-29-18-27-30-14-4-7-22(30)25(29)33/h1-11,14,18,34H,12-13,15-17H2
InChIKeyZBPGMHYSNYCPJF-UHFFFAOYSA-N
XLogP2.39
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
(1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrrol-2-yl)(phenyl)methanone
CID 3245198
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
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
{1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrrol-2-yl}(phenyl)methanone
CID 3236541
2-(2-benzoyl-1-pyrrolyl)-N-methyl-N-(phenylmethyl)acetamide
CID 9550241
N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-N-(3-hydroxypropyl)-4-methylbenzamide
CID 44414850
N-[1-(3-benzyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)propyl]-4-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 44414851

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435270) is 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ZBPGMHYSNYCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-23(19-5-2-1-3-6-19)20-8-10-21(11-9-20)24(32)28-15-12-26(34,13-16-28)17-29-18-27-30-14-4-7-22(30)25(29)33/h1-11,14,18,34H,12-13,15-17H2.
What are the key properties of 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 456.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).