2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile

C22H23N5O3 — CID 121435245

IUPAC2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C22H23N5O3/c23-14-18(13-17-5-2-1-3-6-17)20(28)25-11-8-22(30,9-12-25)15-26-16-24-27-10-4-7-19(27)21(26)29/h1-7,10,16,18,30H,8-9,11-13,15H2
InChIKeyAGZBPNXVMAZDJO-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.23
Rot. Bonds5

About 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile

2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 121435245) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID121435245
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1
InChIInChI=1S/C22H23N5O3/c23-14-18(13-17-5-2-1-3-6-17)20(28)25-11-8-22(30,9-12-25)15-26-16-24-27-10-4-7-19(27)21(26)29/h1-7,10,16,18,30H,8-9,11-13,15H2
InChIKeyAGZBPNXVMAZDJO-UHFFFAOYSA-N
XLogP1.23
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile (CID 121435245) is 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile is N#CC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnn3cccc3c2=O)CC1.
What is the InChIKey of 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is AGZBPNXVMAZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c23-14-18(13-17-5-2-1-3-6-17)20(28)25-11-8-22(30,9-12-25)15-26-16-24-27-10-4-7-19(27)21(26)29/h1-7,10,16,18,30H,8-9,11-13,15H2.
What are the key properties of 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile?
2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 405.46 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 121435245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).