1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one

C22H27NO4S — CID 135102233

IUPAC1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCc3ccsc3)CC1)OCC2
InChIInChI=1S/C22H27NO4S/c1-25-19-13-17-5-11-27-22(18(17)14-20(19)26-2)7-9-23(10-8-22)21(24)4-3-16-6-12-28-15-16/h6,12-15H,3-5,7-11H2,1-2H3
InChIKeyWNWDOPGOSUMZGQ-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.79
Rot. Bonds5

About 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 135102233) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID135102233
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)C1(CCN(C(=O)CCc3ccsc3)CC1)OCC2
InChIInChI=1S/C22H27NO4S/c1-25-19-13-17-5-11-27-22(18(17)14-20(19)26-2)7-9-23(10-8-22)21(24)4-3-16-6-12-28-15-16/h6,12-15H,3-5,7-11H2,1-2H3
InChIKeyWNWDOPGOSUMZGQ-UHFFFAOYSA-N
XLogP3.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 135102642
3-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135102999
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
4-amino-1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butan-1-one;hydrochloride
CID 154918512
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135109735
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-pyrrolidin-1-ylbutan-1-one
CID 135119086
1-[3-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-oxopropyl]pyrrolidin-2-one
CID 135095324
1-[2-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 163310099
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-methoxy-2-methylpropan-1-one
CID 135100633
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-[ethyl(methyl)amino]butan-1-one
CID 135116900
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 72912565
(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(6-methyl-3-pyridinyl)methanone
CID 135097369

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one (CID 135102233) is 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one is COc1cc2c(cc1OC)C1(CCN(C(=O)CCc3ccsc3)CC1)OCC2.
What is the InChIKey of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is WNWDOPGOSUMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-25-19-13-17-5-11-27-22(18(17)14-20(19)26-2)7-9-23(10-8-22)21(24)4-3-16-6-12-28-15-16/h6,12-15H,3-5,7-11H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one?
1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 401.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 135102233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).