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

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Related Compounds

N-[4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)-2-pyridinyl]acetamide
CID 108730468
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025
N,N-diethyl-6-phenylspiro[chromene-2,4'-piperidine]-1'-carboxamide
CID 108730414
3-chloro-2,2-dimethyl-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propan-1-one
CID 108754007
(E)-3-(2-chlorophenyl)-1-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)prop-2-en-1-one
CID 108754055
2-[3-oxo-3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)propyl]isoindole-1,3-dione
CID 108754046
1-(3,4-dimethylphenyl)-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butane-1,4-dione
CID 108730448
2-[4-oxo-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)butyl]isoindole-1,3-dione
CID 108754045
2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125753
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

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).