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

C28H30N4O3 — CID 121435282

IUPAC3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIInChI=1S/C28H30N4O3/c1-27(2,22-7-4-3-5-8-22)23-12-10-21(11-13-23)25(33)30-17-14-28(35,15-18-30)19-31-20-29-32-16-6-9-24(32)26(31)34/h3-13,16,20,35H,14-15,17-19H2,1-2H3
InChIKeyCBSHTIMELHWIPR-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.49
Rot. Bonds5

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

3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 121435282) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID121435282
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1
InChIInChI=1S/C28H30N4O3/c1-27(2,22-7-4-3-5-8-22)23-12-10-21(11-13-23)25(33)30-17-14-28(35,15-18-30)19-31-20-29-32-16-6-9-24(32)26(31)34/h3-13,16,20,35H,14-15,17-19H2,1-2H3
InChIKeyCBSHTIMELHWIPR-UHFFFAOYSA-N
XLogP3.49
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.49
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-{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
3-[[1-[4-[(3,5-Dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435254

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 121435282) is 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)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-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(C)(c1ccccc1)c1ccc(C(=O)N2CCC(O)(Cn3cnn4cccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is CBSHTIMELHWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-27(2,22-7-4-3-5-8-22)23-12-10-21(11-13-23)25(33)30-17-14-28(35,15-18-30)19-31-20-29-32-16-6-9-24(32)26(31)34/h3-13,16,20,35H,14-15,17-19H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 470.57 g/mol, XLogP of 3.49, 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-[4-(2-phenylpropan-2-yl)benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 121435282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).