1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one

C21H27N3O3 — CID 163318262

IUPAC1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCC2(CC1)OCCc1cccc(OC)c12)n1cccn1
InChIInChI=1S/C21H27N3O3/c1-3-17(24-12-5-11-22-24)20(25)23-13-9-21(10-14-23)19-16(8-15-27-21)6-4-7-18(19)26-2/h4-7,11-12,17H,3,8-10,13-15H2,1-2H3
InChIKeyGBPLGONJQOSIMF-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.93
Rot. Bonds4

About 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one

1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one (PubChem CID 163318262) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one
PubChem CID163318262
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCC2(CC1)OCCc1cccc(OC)c12)n1cccn1
InChIInChI=1S/C21H27N3O3/c1-3-17(24-12-5-11-22-24)20(25)23-13-9-21(10-14-23)19-16(8-15-27-21)6-4-7-18(19)26-2/h4-7,11-12,17H,3,8-10,13-15H2,1-2H3
InChIKeyGBPLGONJQOSIMF-UHFFFAOYSA-N
XLogP2.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one
CID 135119299
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(2R)-2-cyclohexyl-2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
CID 135114988
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97154552
(2-methoxy-4-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135104461
1'-(2-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695218
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinoxalin-5-ylmethanone
CID 163312283

Frequently Asked Questions

What is the IUPAC name of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one (CID 163318262) is 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one is CCC(C(=O)N1CCC2(CC1)OCCc1cccc(OC)c12)n1cccn1.
What is the InChIKey of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one?
The InChIKey is GBPLGONJQOSIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-17(24-12-5-11-22-24)20(25)23-13-9-21(10-14-23)19-16(8-15-27-21)6-4-7-18(19)26-2/h4-7,11-12,17H,3,8-10,13-15H2,1-2H3.
What are the key properties of 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one?
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 163318262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).