3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C23H30N4O3 — CID 169489944

IUPAC3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(Cc1ccccc1)C(=O)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C23H30N4O3/c1-2-19(15-18-7-4-3-5-8-18)21(28)25-13-10-23(30,11-14-25)16-26-17-24-27-12-6-9-20(27)22(26)29/h3-9,12,19,24,30H,2,10-11,13-17H2,1H3
InChIKeySUJJLPSQPFXSMJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.07
Rot. Bonds6

About 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 169489944) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID169489944
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(Cc1ccccc1)C(=O)N1CCC(O)(CN2CNn3cccc3C2=O)CC1
InChIInChI=1S/C23H30N4O3/c1-2-19(15-18-7-4-3-5-8-18)21(28)25-13-10-23(30,11-14-25)16-26-17-24-27-12-6-9-20(27)22(26)29/h3-9,12,19,24,30H,2,10-11,13-17H2,1H3
InChIKeySUJJLPSQPFXSMJ-UHFFFAOYSA-N
XLogP2.07
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 169489944) is 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(Cc1ccccc1)C(=O)N1CCC(O)(CN2CNn3cccc3C2=O)CC1.
What is the InChIKey of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is SUJJLPSQPFXSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-19(15-18-7-4-3-5-8-18)21(28)25-13-10-23(30,11-14-25)16-26-17-24-27-12-6-9-20(27)22(26)29/h3-9,12,19,24,30H,2,10-11,13-17H2,1H3.
What are the key properties of 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?
3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 410.52 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 169489944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).