[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide

C27H22N4O — CID 58424642

IUPAC[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide
SMILESN#C/N=C1\CC2(CCN(c3ccccc3)CC2)Oc2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C27H22N4O/c28-18-20-5-4-6-21(15-20)22-9-10-26-24(16-22)25(30-19-29)17-27(32-26)11-13-31(14-12-27)23-7-2-1-3-8-23/h1-10,15-16H,11-14,17H2/b30-25+
InChIKeyYVXLUGAHKWJQKN-QCWLDUFUSA-N
MW418.50 g/mol
LogP5.32
Rot. Bonds2

About [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide

[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide (PubChem CID 58424642) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide.

Molecular Properties

Compound Name[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide
PubChem CID58424642
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide
SMILESN#C/N=C1\CC2(CCN(c3ccccc3)CC2)Oc2ccc(-c3cccc(C#N)c3)cc21
InChIInChI=1S/C27H22N4O/c28-18-20-5-4-6-21(15-20)22-9-10-26-24(16-22)25(30-19-29)17-27(32-26)11-13-31(14-12-27)23-7-2-1-3-8-23/h1-10,15-16H,11-14,17H2/b30-25+
InChIKeyYVXLUGAHKWJQKN-QCWLDUFUSA-N
XLogP5.32
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-(3-cyanophenyl)-2,2-dimethyl-3H-chromen-4-ylidene]cyanamide
CID 143944584
CID 158733078
CID 158733078
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
CID 157293138
CID 157293138
[6-(3-cyanophenyl)-2-(oxolan-2-ylmethyl)-2,3-dihydrochromen-4-ylidene]cyanamide
CID 58424747
3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile
CID 67385677
4-(3-pyrrolidin-1-ylphenyl)benzonitrile
CID 168513837
1'-benzylsulfonyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-carbonitrile
CID 100760559
6-(3-bromophenyl)-N-isocyanospiro[3H-chromene-2,4'-oxane]-4-imine
CID 76782575
4-amino-1-(3-cyanophenyl)piperidine-4-carbonitrile
CID 117013111
6-bromospiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one;(3-cyanophenyl)boronic acid;6-(3-isocyanophenyl)spiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one
CID 158615286
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949

Frequently Asked Questions

What is the IUPAC name of [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide?
The IUPAC name of [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide (CID 58424642) is [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide.
What is the SMILES notation for [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide?
The canonical SMILES for [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide is N#C/N=C1\CC2(CCN(c3ccccc3)CC2)Oc2ccc(-c3cccc(C#N)c3)cc21.
What is the InChIKey of [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide?
The InChIKey is YVXLUGAHKWJQKN-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H22N4O/c28-18-20-5-4-6-21(15-20)22-9-10-26-24(16-22)25(30-19-29)17-27(32-26)11-13-31(14-12-27)23-7-2-1-3-8-23/h1-10,15-16H,11-14,17H2/b30-25+.
What are the key properties of [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide?
[6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide has a molecular weight of 418.50 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyanophenyl)-1'-phenylspiro[3H-chromene-2,4'-piperidine]-4-ylidene]cyanamide is sourced from PubChem (CID 58424642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).