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

C26H28N4O4 — CID 169489894

IUPAC3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)c1
InChIInChI=1S/C26H28N4O4/c1-34-22-8-3-6-20(16-22)19-5-2-7-21(15-19)24(31)28-13-10-26(33,11-14-28)17-29-18-27-30-12-4-9-23(30)25(29)32/h2-9,12,15-16,27,33H,10-11,13-14,17-18H2,1H3
InChIKeyDGEQYPMWKDNBQH-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.79
Rot. Bonds5

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

3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489894) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489894
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1cccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)c1
InChIInChI=1S/C26H28N4O4/c1-34-22-8-3-6-20(16-22)19-5-2-7-21(15-19)24(31)28-13-10-26(33,11-14-28)17-29-18-27-30-12-4-9-23(30)25(29)32/h2-9,12,15-16,27,33H,10-11,13-14,17-18H2,1H3
InChIKeyDGEQYPMWKDNBQH-UHFFFAOYSA-N
XLogP2.79
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489892
3-[[1-[3-(4-chlorophenyl)benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489896
4-[3-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzonitrile
CID 169489903
3-[[4-hydroxy-1-[3-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489899
4-[4-[4-hydroxy-4-[(4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]-N,N-dimethylbenzamide
CID 169489922
3-[[1-[3-chloro-4-[4-(pyrrolidine-1-carbonyl)phenyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489935
3-[[4-hydroxy-1-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489932
3-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489918
3-[(1-benzoyl-4-hydroxypiperidin-4-yl)methyl]-7-phenyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 169489999
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 70731735
8-(3-methoxybenzoyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27421170

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489894) is 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]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-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is COc1cccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)c1.
What is the InChIKey of 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is DGEQYPMWKDNBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-34-22-8-3-6-20(16-22)19-5-2-7-21(15-19)24(31)28-13-10-26(33,11-14-28)17-29-18-27-30-12-4-9-23(30)25(29)32/h2-9,12,15-16,27,33H,10-11,13-14,17-18H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 460.53 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[3-(3-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).