3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile

C23H22N2O5 — CID 108740098

IUPAC3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3cccc(C#N)c3)CC1)CC2=O
InChIInChI=1S/C23H22N2O5/c1-28-19-7-6-17-18(26)13-23(30-20(17)21(19)29-2)8-10-25(11-9-23)22(27)16-5-3-4-15(12-16)14-24/h3-7,12H,8-11,13H2,1-2H3
InChIKeyJIIYCUPAASSJKC-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.22
Rot. Bonds3

About 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile

3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile (PubChem CID 108740098) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
PubChem CID108740098
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3cccc(C#N)c3)CC1)CC2=O
InChIInChI=1S/C23H22N2O5/c1-28-19-7-6-17-18(26)13-23(30-20(17)21(19)29-2)8-10-25(11-9-23)22(27)16-5-3-4-15(12-16)14-24/h3-7,12H,8-11,13H2,1-2H3
InChIKeyJIIYCUPAASSJKC-UHFFFAOYSA-N
XLogP3.22
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635
1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762640
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739978
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762628
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
[4-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] ethyl carbonate
CID 108762613
7,8-dimethoxy-1'-(2-phenylacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762645
1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762658
1'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762667

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
The IUPAC name of 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile (CID 108740098) is 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile.
What is the SMILES notation for 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
The canonical SMILES for 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile is COc1ccc2c(c1OC)OC1(CCN(C(=O)c3cccc(C#N)c3)CC1)CC2=O.
What is the InChIKey of 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
The InChIKey is JIIYCUPAASSJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-19-7-6-17-18(26)13-23(30-20(17)21(19)29-2)8-10-25(11-9-23)22(27)16-5-3-4-15(12-16)14-24/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile?
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile has a molecular weight of 406.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile is sourced from PubChem (CID 108740098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).