4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile

C28H26BrN3O — CID 126518164

IUPAC4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C3C=Nc4c(-c5ccc(C#N)cc5)cccc4C3Br)cc2)C[C@H](C)O1
InChIInChI=1S/C28H26BrN3O/c1-18-16-32(17-19(2)33-18)23-12-10-22(11-13-23)26-15-31-28-24(4-3-5-25(28)27(26)29)21-8-6-20(14-30)7-9-21/h3-13,15,18-19,26-27H,16-17H2,1-2H3/t18-,19+,26?,27?
InChIKeyUFOFQTVMEPRMFS-WANOEJIPSA-N
MW500.44 g/mol
LogP6.77
Rot. Bonds3

About 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile

4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile (PubChem CID 126518164) has the molecular formula C28H26BrN3O and a molecular weight of 500.44 g/mol. Its IUPAC name is 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile
PubChem CID126518164
Molecular FormulaC28H26BrN3O
Molecular Weight500.44 g/mol
Exact Mass499.13
IUPAC Name4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C3C=Nc4c(-c5ccc(C#N)cc5)cccc4C3Br)cc2)C[C@H](C)O1
InChIInChI=1S/C28H26BrN3O/c1-18-16-32(17-19(2)33-18)23-12-10-22(11-13-23)26-15-31-28-24(4-3-5-25(28)27(26)29)21-8-6-20(14-30)7-9-21/h3-13,15,18-19,26-27H,16-17H2,1-2H3/t18-,19+,26?,27?
InChIKeyUFOFQTVMEPRMFS-WANOEJIPSA-N
XLogP6.77
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile 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-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile (CID 126518164) is 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile is C[C@@H]1CN(c2ccc(C3C=Nc4c(-c5ccc(C#N)cc5)cccc4C3Br)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile?
The InChIKey is UFOFQTVMEPRMFS-WANOEJIPSA-N. The full InChI is InChI=1S/C28H26BrN3O/c1-18-16-32(17-19(2)33-18)23-12-10-22(11-13-23)26-15-31-28-24(4-3-5-25(28)27(26)29)21-8-6-20(14-30)7-9-21/h3-13,15,18-19,26-27H,16-17H2,1-2H3/t18-,19+,26?,27?.
What are the key properties of 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile?
4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile has a molecular weight of 500.44 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3,4-dihydroquinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).