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

C26H26N4O3 — CID 121435328

IUPAC3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-19-7-9-20(10-8-19)21-4-2-5-22(16-21)24(31)28-14-11-26(33,12-15-28)17-29-18-27-30-13-3-6-23(30)25(29)32/h2-10,13,16,18,33H,11-12,14-15,17H2,1H3
InChIKeyYAXPFUNOUQSBHF-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.14
Rot. Bonds4

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

3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435328) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435328
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1
InChIInChI=1S/C26H26N4O3/c1-19-7-9-20(10-8-19)21-4-2-5-22(16-21)24(31)28-14-11-26(33,12-15-28)17-29-18-27-30-13-3-6-23(30)25(29)32/h2-10,13,16,18,33H,11-12,14-15,17H2,1H3
InChIKeyYAXPFUNOUQSBHF-UHFFFAOYSA-N
XLogP3.14
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
N-[(3,5-dimethylphenyl)methyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide
CID 10071073
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
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
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
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
3-[[1-[3-(4-Chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435229

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435328) is 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccc(-c2cccc(C(=O)N3CCC(O)(Cn4cnn5cccc5c4=O)CC3)c2)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YAXPFUNOUQSBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-19-7-9-20(10-8-19)21-4-2-5-22(16-21)24(31)28-14-11-26(33,12-15-28)17-29-18-27-30-13-3-6-23(30)25(29)32/h2-10,13,16,18,33H,11-12,14-15,17H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 442.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[3-(4-methylphenyl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).