3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile

C27H22N2O2 — CID 108730474

IUPAC3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)c1
InChIInChI=1S/C27H22N2O2/c28-19-20-5-4-8-24(17-20)26(30)29-15-13-27(14-16-29)12-11-23-18-22(9-10-25(23)31-27)21-6-2-1-3-7-21/h1-12,17-18H,13-16H2
InChIKeyJPNKHBROJNMCLE-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.31
Rot. Bonds2

About 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile

3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile (PubChem CID 108730474) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
PubChem CID108730474
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)c1
InChIInChI=1S/C27H22N2O2/c28-19-20-5-4-8-24(17-20)26(30)29-15-13-27(14-16-29)12-11-23-18-22(9-10-25(23)31-27)21-6-2-1-3-7-21/h1-12,17-18H,13-16H2
InChIKeyJPNKHBROJNMCLE-UHFFFAOYSA-N
XLogP5.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)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 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
The IUPAC name of 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile (CID 108730474) is 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile.
What is the SMILES notation for 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
The canonical SMILES for 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCC3(C=Cc4cc(-c5ccccc5)ccc4O3)CC2)c1.
What is the InChIKey of 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
The InChIKey is JPNKHBROJNMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c28-19-20-5-4-8-24(17-20)26(30)29-15-13-27(14-16-29)12-11-23-18-22(9-10-25(23)31-27)21-6-2-1-3-7-21/h1-12,17-18H,13-16H2.
What are the key properties of 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile is sourced from PubChem (CID 108730474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).