1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]

C26H29NO2S — CID 56652223

IUPAC1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
SMILESCOC1Cc2c(csc2-c2ccc(C)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C26H29NO2S/c1-19-8-10-21(11-9-19)25-22-16-24(28-2)29-26(23(22)18-30-25)12-14-27(15-13-26)17-20-6-4-3-5-7-20/h3-11,18,24H,12-17H2,1-2H3
InChIKeyIDXDVRFUQHNRCQ-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.76
Rot. Bonds4

About 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]

1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] (PubChem CID 56652223) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
PubChem CID56652223
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
SMILESCOC1Cc2c(csc2-c2ccc(C)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C26H29NO2S/c1-19-8-10-21(11-9-19)25-22-16-24(28-2)29-26(23(22)18-30-25)12-14-27(15-13-26)17-20-6-4-3-5-7-20/h3-11,18,24H,12-17H2,1-2H3
InChIKeyIDXDVRFUQHNRCQ-UHFFFAOYSA-N
XLogP5.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] (CID 56652223) is 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] is COC1Cc2c(csc2-c2ccc(C)cc2)C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The InChIKey is IDXDVRFUQHNRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-19-8-10-21(11-9-19)25-22-16-24(28-2)29-26(23(22)18-30-25)12-14-27(15-13-26)17-20-6-4-3-5-7-20/h3-11,18,24H,12-17H2,1-2H3.
What are the key properties of 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] has a molecular weight of 419.59 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-6-methoxy-1-(4-methylphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 56652223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).