4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile

C26H26N2O2S — CID 56652563

IUPAC4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile
SMILESCOC1Cc2c(csc2-c2ccc(C#N)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C26H26N2O2S/c1-29-24-15-22-23(18-31-25(22)21-9-7-19(16-27)8-10-21)26(30-24)11-13-28(14-12-26)17-20-5-3-2-4-6-20/h2-10,18,24H,11-15,17H2,1H3
InChIKeyVGEQWJOYCCEDNJ-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.32
Rot. Bonds4

About 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile

4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile (PubChem CID 56652563) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile
PubChem CID56652563
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile
SMILESCOC1Cc2c(csc2-c2ccc(C#N)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C26H26N2O2S/c1-29-24-15-22-23(18-31-25(22)21-9-7-19(16-27)8-10-21)26(30-24)11-13-28(14-12-26)17-20-5-3-2-4-6-20/h2-10,18,24H,11-15,17H2,1H3
InChIKeyVGEQWJOYCCEDNJ-UHFFFAOYSA-N
XLogP5.32
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-6-methoxy-6,7-dihydrospiro[piperidine-4,4-thieno[3.2-c]pyran]
CID 25129510
1-(4-Fluorobenzyl)-6-methoxy-6,7-dihydrospiro[piperidine-4,4-thieno[3.2-c]pyran]
CID 25129862
(6R)-1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 49798740
1'-Benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
CID 56651523
1'-Benzyl-6-methoxy-1-phenylspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
CID 56652221
6-Methoxy-1-(2-phenylethyl)-6,7-dihydrospiro[piperidine-4,4-thieno[3.2-c]pyrane]
CID 25129866
3-Methoxy-1-(4-phenylbutyl)-6,7-dihydrospiro[piperidine-4,4-thieno[3.2-c]pyran]
CID 25130221
6-Methoxy-1'-(thiophen-2-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 25130222
1',2-Dibenzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 25164280
(1'-Benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl)methanol
CID 25164282
1-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-yl)-N,N-dimethylmethanamine
CID 25164480
1'-Benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-carbonitrile
CID 25167085

Frequently Asked Questions

What is the IUPAC name of 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile?
The IUPAC name of 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile (CID 56652563) is 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile.
What is the SMILES notation for 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile?
The canonical SMILES for 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile is COC1Cc2c(csc2-c2ccc(C#N)cc2)C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile?
The InChIKey is VGEQWJOYCCEDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-29-24-15-22-23(18-31-25(22)21-9-7-19(16-27)8-10-21)26(30-24)11-13-28(14-12-26)17-20-5-3-2-4-6-20/h2-10,18,24H,11-15,17H2,1H3.
What are the key properties of 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile?
4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile has a molecular weight of 430.57 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)benzonitrile is sourced from PubChem (CID 56652563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).