4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol

C33H34N4O — CID 169212418

IUPAC4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol
SMILESOc1ccc(/C=C/c2ccc(Nc3nc4ccccc4c4nc(C5CCCCCCCC5)[nH]c34)cc2)cc1
InChIInChI=1S/C33H34N4O/c38-27-21-17-24(18-22-27)14-13-23-15-19-26(20-16-23)34-33-31-30(28-11-7-8-12-29(28)35-33)36-32(37-31)25-9-5-3-1-2-4-6-10-25/h7-8,11-22,25,38H,1-6,9-10H2,(H,34,35)(H,36,37)/b14-13+
InChIKeyWXZTUPMNZFYDAK-BUHFOSPRSA-N
MW502.66 g/mol
LogP8.95
Rot. Bonds5

About 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol

4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol (PubChem CID 169212418) has the molecular formula C33H34N4O and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol
PubChem CID169212418
Molecular FormulaC33H34N4O
Molecular Weight502.66 g/mol
Exact Mass502.27
IUPAC Name4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol
SMILESOc1ccc(/C=C/c2ccc(Nc3nc4ccccc4c4nc(C5CCCCCCCC5)[nH]c34)cc2)cc1
InChIInChI=1S/C33H34N4O/c38-27-21-17-24(18-22-27)14-13-23-15-19-26(20-16-23)34-33-31-30(28-11-7-8-12-29(28)35-33)36-32(37-31)25-9-5-3-1-2-4-6-10-25/h7-8,11-22,25,38H,1-6,9-10H2,(H,34,35)(H,36,37)/b14-13+
InChIKeyWXZTUPMNZFYDAK-BUHFOSPRSA-N
XLogP8.95
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol 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-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol?
The IUPAC name of 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol (CID 169212418) is 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol is Oc1ccc(/C=C/c2ccc(Nc3nc4ccccc4c4nc(C5CCCCCCCC5)[nH]c34)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol?
The InChIKey is WXZTUPMNZFYDAK-BUHFOSPRSA-N. The full InChI is InChI=1S/C33H34N4O/c38-27-21-17-24(18-22-27)14-13-23-15-19-26(20-16-23)34-33-31-30(28-11-7-8-12-29(28)35-33)36-32(37-31)25-9-5-3-1-2-4-6-10-25/h7-8,11-22,25,38H,1-6,9-10H2,(H,34,35)(H,36,37)/b14-13+.
What are the key properties of 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol?
4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol has a molecular weight of 502.66 g/mol, XLogP of 8.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(2-cyclononyl-3H-imidazo[4,5-c]quinolin-4-yl)amino]phenyl]ethenyl]phenol is sourced from PubChem (CID 169212418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).