(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

C20H25N3O3 — CID 135118194

IUPAC(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3cc(C)n(C)n3)CC1)OCC2
InChIInChI=1S/C20H25N3O3/c1-14-13-16(21-22(14)2)19(24)23-10-8-20(9-11-23)18-15(7-12-26-20)5-4-6-17(18)25-3/h4-6,13H,7-12H2,1-3H3
InChIKeyZKXBZIQNRJYPDQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.44
Rot. Bonds2

About (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 135118194) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID135118194
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3cc(C)n(C)n3)CC1)OCC2
InChIInChI=1S/C20H25N3O3/c1-14-13-16(21-22(14)2)19(24)23-10-8-20(9-11-23)18-15(7-12-26-20)5-4-6-17(18)25-3/h4-6,13H,7-12H2,1-3H3
InChIKeyZKXBZIQNRJYPDQ-UHFFFAOYSA-N
XLogP2.44
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
(5-chloro-2-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135113554
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135120724
(2-methoxy-4-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135104461
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
(5-hydroxy-1,2-dimethylindol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 163306930
imidazo[2,1-b][1,3]thiazol-6-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135107101
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone
CID 135119505
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-quinoxalin-5-ylmethanone
CID 163312283

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 135118194) is (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is COc1cccc2c1C1(CCN(C(=O)c3cc(C)n(C)n3)CC1)OCC2.
What is the InChIKey of (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is ZKXBZIQNRJYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-13-16(21-22(14)2)19(24)23-10-8-20(9-11-23)18-15(7-12-26-20)5-4-6-17(18)25-3/h4-6,13H,7-12H2,1-3H3.
What are the key properties of (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 135118194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).