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

C27H29NO3S — CID 56652225

IUPAC1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone
SMILESCOC1Cc2c(csc2-c2ccc(C(C)=O)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C27H29NO3S/c1-19(29)21-8-10-22(11-9-21)26-23-16-25(30-2)31-27(24(23)18-32-26)12-14-28(15-13-27)17-20-6-4-3-5-7-20/h3-11,18,25H,12-17H2,1-2H3
InChIKeySYZBACAGEPWXAA-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.65
Rot. Bonds5

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

1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone (PubChem CID 56652225) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone
PubChem CID56652225
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone
SMILESCOC1Cc2c(csc2-c2ccc(C(C)=O)cc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C27H29NO3S/c1-19(29)21-8-10-22(11-9-21)26-23-16-25(30-2)31-27(24(23)18-32-26)12-14-28(15-13-27)17-20-6-4-3-5-7-20/h3-11,18,25H,12-17H2,1-2H3
InChIKeySYZBACAGEPWXAA-UHFFFAOYSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-benzyl-5-methoxyspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 70676938
ethyl 2-(1'-benzylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-6-yl)acetate
CID 25167286
1-benzyl-6'-phenylspiro[piperidine-4,3'-thieno[3,4-c]furan]-1'-one
CID 71489717
1'-benzyl-3-ethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 11782688
1'-benzyl-3-methoxyspiro[3H-2-benzoxepine-1,4'-piperidine]
CID 11002181
1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-carbonitrile
CID 25164482
1'-benzyl-1-(2,2-dimethoxyethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 10959541
8-[(4-acetylphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72916923
1'-benzyl-1-methoxyspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 24781900
methyl 1'-benzylspiro[2H-1-benzofuran-3,4'-piperidine]-6-carboxylate
CID 139295722
8-[(4-acetylphenyl)methyl]-4-benzyl-1,4,8-triazaspiro[4.5]decan-2-one
CID 58245510
6-methoxy-1-phenyl-1'-(2-phenylethyl)spiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060025

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone (CID 56652225) is 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone is COC1Cc2c(csc2-c2ccc(C(C)=O)cc2)C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone?
The InChIKey is SYZBACAGEPWXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-19(29)21-8-10-22(11-9-21)26-23-16-25(30-2)31-27(24(23)18-32-26)12-14-28(15-13-27)17-20-6-4-3-5-7-20/h3-11,18,25H,12-17H2,1-2H3.
What are the key properties of 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone?
1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone has a molecular weight of 447.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1'-benzyl-6-methoxyspiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]-1-yl)phenyl]ethanone is sourced from PubChem (CID 56652225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).