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

C24H25N3O3 — CID 135089217

IUPAC(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3ccc(-c4ccn[nH]4)cc3)CC1)OCC2
InChIInChI=1S/C24H25N3O3/c1-29-21-4-2-3-18-10-16-30-24(22(18)21)11-14-27(15-12-24)23(28)19-7-5-17(6-8-19)20-9-13-25-26-20/h2-9,13H,10-12,14-16H2,1H3,(H,25,26)
InChIKeyGLLNRQIGNXRIAI-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.79
Rot. Bonds3

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

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone (PubChem CID 135089217) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
PubChem CID135089217
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3ccc(-c4ccn[nH]4)cc3)CC1)OCC2
InChIInChI=1S/C24H25N3O3/c1-29-21-4-2-3-18-10-16-30-24(22(18)21)11-14-27(15-12-24)23(28)19-7-5-17(6-8-19)20-9-13-25-26-20/h2-9,13H,10-12,14-16H2,1H3,(H,25,26)
InChIKeyGLLNRQIGNXRIAI-UHFFFAOYSA-N
XLogP3.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
(2-methoxy-4-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135104461
(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)-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 162633217
(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)-quinoxalin-5-ylmethanone
CID 163312283
(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135120724
(5-chloro-2-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135113554
(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135118194

Frequently Asked Questions

What is the IUPAC name of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The IUPAC name of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone (CID 135089217) is (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone.
What is the SMILES notation for (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The canonical SMILES for (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone is COc1cccc2c1C1(CCN(C(=O)c3ccc(-c4ccn[nH]4)cc3)CC1)OCC2.
What is the InChIKey of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone?
The InChIKey is GLLNRQIGNXRIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-29-21-4-2-3-18-10-16-30-24(22(18)21)11-14-27(15-12-24)23(28)19-7-5-17(6-8-19)20-9-13-25-26-20/h2-9,13H,10-12,14-16H2,1H3,(H,25,26).
What are the key properties of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone?
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone has a molecular weight of 403.48 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 135089217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).