2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide

C25H28N4O2 — CID 166186554

IUPAC2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)C(=O)Nc2cncc3ccccc23)CC1
InChIInChI=1S/C25H28N4O2/c1-28(17-19-7-3-2-4-8-19)18-20-11-13-29(14-12-20)25(31)24(30)27-23-16-26-15-21-9-5-6-10-22(21)23/h2-10,15-16,20H,11-14,17-18H2,1H3,(H,27,30)
InChIKeyLULRBAPHFHJTRU-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.54
Rot. Bonds5

About 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide

2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide (PubChem CID 166186554) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide
PubChem CID166186554
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide
SMILESCN(Cc1ccccc1)CC1CCN(C(=O)C(=O)Nc2cncc3ccccc23)CC1
InChIInChI=1S/C25H28N4O2/c1-28(17-19-7-3-2-4-8-19)18-20-11-13-29(14-12-20)25(31)24(30)27-23-16-26-15-21-9-5-6-10-22(21)23/h2-10,15-16,20H,11-14,17-18H2,1H3,(H,27,30)
InChIKeyLULRBAPHFHJTRU-UHFFFAOYSA-N
XLogP3.54
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide 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-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
The IUPAC name of 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide (CID 166186554) is 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide.
What is the SMILES notation for 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
The canonical SMILES for 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide is CN(Cc1ccccc1)CC1CCN(C(=O)C(=O)Nc2cncc3ccccc23)CC1.
What is the InChIKey of 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
The InChIKey is LULRBAPHFHJTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-28(17-19-7-3-2-4-8-19)18-20-11-13-29(14-12-20)25(31)24(30)27-23-16-26-15-21-9-5-6-10-22(21)23/h2-10,15-16,20H,11-14,17-18H2,1H3,(H,27,30).
What are the key properties of 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide?
2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide has a molecular weight of 416.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-N-isoquinolin-4-yl-2-oxoacetamide is sourced from PubChem (CID 166186554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).