2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide

C13H16N4O2 — CID 132558027

IUPAC2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide
SMILESCc1nc(OCC(=O)NN)c(C#N)c2c1CCCC2
InChIInChI=1S/C13H16N4O2/c1-8-9-4-2-3-5-10(9)11(6-14)13(16-8)19-7-12(18)17-15/h2-5,7,15H2,1H3,(H,17,18)
InChIKeyHCSNDUSYKXJUKS-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.51
Rot. Bonds3

About 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide

2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide (PubChem CID 132558027) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide.

Molecular Properties

Compound Name2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide
PubChem CID132558027
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide
SMILESCc1nc(OCC(=O)NN)c(C#N)c2c1CCCC2
InChIInChI=1S/C13H16N4O2/c1-8-9-4-2-3-5-10(9)11(6-14)13(16-8)19-7-12(18)17-15/h2-5,7,15H2,1H3,(H,17,18)
InChIKeyHCSNDUSYKXJUKS-UHFFFAOYSA-N
XLogP0.51
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide 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-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide?
The IUPAC name of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide (CID 132558027) is 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide.
What is the SMILES notation for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide?
The canonical SMILES for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide is Cc1nc(OCC(=O)NN)c(C#N)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide?
The InChIKey is HCSNDUSYKXJUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-9-4-2-3-5-10(9)11(6-14)13(16-8)19-7-12(18)17-15/h2-5,7,15H2,1H3,(H,17,18).
What are the key properties of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide?
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide has a molecular weight of 260.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide is sourced from PubChem (CID 132558027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).