4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid

C15H16N4O2 — CID 64622292

IUPAC4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid
SMILESCC(C)N(CCC#N)c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H16N4O2/c1-10(2)19(9-5-8-16)14-11-6-3-4-7-12(11)17-18-13(14)15(20)21/h3-4,6-7,10H,5,9H2,1-2H3,(H,20,21)
InChIKeyQSJNNWGBDUPMAU-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.46
Rot. Bonds5

About 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid

4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid (PubChem CID 64622292) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid
PubChem CID64622292
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid
SMILESCC(C)N(CCC#N)c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H16N4O2/c1-10(2)19(9-5-8-16)14-11-6-3-4-7-12(11)17-18-13(14)15(20)21/h3-4,6-7,10H,5,9H2,1-2H3,(H,20,21)
InChIKeyQSJNNWGBDUPMAU-UHFFFAOYSA-N
XLogP2.46
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid 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 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid (CID 64622292) is 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid is CC(C)N(CCC#N)c1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid?
The InChIKey is QSJNNWGBDUPMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-10(2)19(9-5-8-16)14-11-6-3-4-7-12(11)17-18-13(14)15(20)21/h3-4,6-7,10H,5,9H2,1-2H3,(H,20,21).
What are the key properties of 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid?
4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(propan-2-yl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).