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

C21H25N3O3 — CID 135120724

IUPAC(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3cc(C4CC4)[nH]n3)CC1)OCC2
InChIInChI=1S/C21H25N3O3/c1-26-18-4-2-3-15-7-12-27-21(19(15)18)8-10-24(11-9-21)20(25)17-13-16(22-23-17)14-5-6-14/h2-4,13-14H,5-12H2,1H3,(H,22,23)
InChIKeyTWTYWWYPXASIMM-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.00
Rot. Bonds3

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

(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 135120724) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID135120724
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3cc(C4CC4)[nH]n3)CC1)OCC2
InChIInChI=1S/C21H25N3O3/c1-26-18-4-2-3-15-7-12-27-21(19(15)18)8-10-24(11-9-21)20(25)17-13-16(22-23-17)14-5-6-14/h2-4,13-14H,5-12H2,1H3,(H,22,23)
InChIKeyTWTYWWYPXASIMM-UHFFFAOYSA-N
XLogP3.00
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
(1,5-dimethylpyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135118194
(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)-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
(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
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135089217
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)-[2-(propan-2-ylamino)phenyl]methanone
CID 135106179

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 135120724) is (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is COc1cccc2c1C1(CCN(C(=O)c3cc(C4CC4)[nH]n3)CC1)OCC2.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is TWTYWWYPXASIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-18-4-2-3-15-7-12-27-21(19(15)18)8-10-24(11-9-21)20(25)17-13-16(22-23-17)14-5-6-14/h2-4,13-14H,5-12H2,1H3,(H,22,23).
What are the key properties of (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
(5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-3-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 135120724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).