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

C25H24N4O3 — CID 121435281

IUPAC3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2ccccc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C25H24N4O3/c30-23(21-9-4-8-20(16-21)19-6-2-1-3-7-19)27-14-11-25(32,12-15-27)17-28-18-26-29-13-5-10-22(29)24(28)31/h1-10,13,16,18,32H,11-12,14-15,17H2
InChIKeyDWMLWFRMKNFAPB-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.83
Rot. Bonds4

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

3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435281) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435281
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=C(c1cccc(-c2ccccc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C25H24N4O3/c30-23(21-9-4-8-20(16-21)19-6-2-1-3-7-19)27-14-11-25(32,12-15-27)17-28-18-26-29-13-5-10-22(29)24(28)31/h1-10,13,16,18,32H,11-12,14-15,17H2
InChIKeyDWMLWFRMKNFAPB-UHFFFAOYSA-N
XLogP2.83
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.83
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
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-[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 22514539
6-but-3-enyl-4-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 155534567
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
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-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435281) is 3-[[4-hydroxy-1-(3-phenylbenzoyl)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-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is O=C(c1cccc(-c2ccccc2)c1)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1.
What is the InChIKey of 3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DWMLWFRMKNFAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-23(21-9-4-8-20(16-21)19-6-2-1-3-7-19)27-14-11-25(32,12-15-27)17-28-18-26-29-13-5-10-22(29)24(28)31/h1-10,13,16,18,32H,11-12,14-15,17H2.
What are the key properties of 3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-(3-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 428.49 g/mol, XLogP of 2.83, 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-phenylbenzoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).