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

C26H28N4O4 — CID 169489892

IUPAC3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)cc1
InChIInChI=1S/C26H28N4O4/c1-34-22-9-7-19(8-10-22)20-4-2-5-21(16-20)24(31)28-14-11-26(33,12-15-28)17-29-18-27-30-13-3-6-23(30)25(29)32/h2-10,13,16,27,33H,11-12,14-15,17-18H2,1H3
InChIKeyQDVNOISAWAAOKT-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.79
Rot. Bonds5

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

3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489892) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[3-(4-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-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489892
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1ccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)cc1
InChIInChI=1S/C26H28N4O4/c1-34-22-9-7-19(8-10-22)20-4-2-5-21(16-20)24(31)28-14-11-26(33,12-15-28)17-29-18-27-30-13-3-6-23(30)25(29)32/h2-10,13,16,27,33H,11-12,14-15,17-18H2,1H3
InChIKeyQDVNOISAWAAOKT-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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[3-(4-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-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489892) is 3-[[4-hydroxy-1-[3-(4-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-(4-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-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is COc1ccc(-c2cccc(C(=O)N3CCC(O)(CN4CNn5cccc5C4=O)CC3)c2)cc1.
What is the InChIKey of 3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is QDVNOISAWAAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-34-22-9-7-19(8-10-22)20-4-2-5-21(16-20)24(31)28-14-11-26(33,12-15-28)17-29-18-27-30-13-3-6-23(30)25(29)32/h2-10,13,16,27,33H,11-12,14-15,17-18H2,1H3.
What are the key properties of 3-[[4-hydroxy-1-[3-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[4-hydroxy-1-[3-(4-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-(4-methoxyphenyl)benzoyl]piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).