(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

C26H27N3O3 — CID 58551437

IUPAC(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2CC(C)(C)O3)CC1
InChIInChI=1S/C26H27N3O3/c1-25(2)15-19-17(8-6-10-22(19)31-25)24(30)29-13-11-26(12-14-29)20-16-27-28(3)23(20)18-7-4-5-9-21(18)32-26/h4-10,16H,11-15H2,1-3H3
InChIKeyXSVRISUEILYEIN-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.32
Rot. Bonds1

About (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone

(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (PubChem CID 58551437) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
PubChem CID58551437
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
SMILESCn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2CC(C)(C)O3)CC1
InChIInChI=1S/C26H27N3O3/c1-25(2)15-19-17(8-6-10-22(19)31-25)24(30)29-13-11-26(12-14-29)20-16-27-28(3)23(20)18-7-4-5-9-21(18)32-26/h4-10,16H,11-15H2,1-3H3
InChIKeyXSVRISUEILYEIN-UHFFFAOYSA-N
XLogP4.32
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-2-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551510
(3-methylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58550848
(2-ethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551700
2,3-dihydro-1-benzofuran-7-yl-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551288
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-phenoxy-3-pyridinyl)methanone
CID 58551193
(2,4-dimethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551037
(4-fluoro-2-methoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551550
(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[4-(trifluoromethylsulfonyl)phenyl]methanone
CID 58551678
(3,4-diethoxyphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551279
1-(1-methylindol-3-yl)-2-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)ethane-1,2-dione
CID 58551202
[4-(3-hydroxybutyl)-3-methylphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 163763263
(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone
CID 58551530

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone (CID 58551437) is (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2cccc3c2CC(C)(C)O3)CC1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is XSVRISUEILYEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-25(2)15-19-17(8-6-10-22(19)31-25)24(30)29-13-11-26(12-14-29)20-16-27-28(3)23(20)18-7-4-5-9-21(18)32-26/h4-10,16H,11-15H2,1-3H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone?
(2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 429.52 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-4-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 58551437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).