cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone

C21H22N2O3 — CID 135141602

IUPACcyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone
SMILESO=C(C1CC1)N1CCC2(CC1)OCc1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C21H22N2O3/c24-20(15-3-4-15)23-10-7-21(8-11-23)25-14-18-12-16(5-6-19(18)26-21)17-2-1-9-22-13-17/h1-2,5-6,9,12-13,15H,3-4,7-8,10-11,14H2
InChIKeyPBFBFBBFKOQZEP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.39
Rot. Bonds2

About cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone

cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone (PubChem CID 135141602) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Namecyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone
PubChem CID135141602
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namecyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone
SMILESO=C(C1CC1)N1CCC2(CC1)OCc1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C21H22N2O3/c24-20(15-3-4-15)23-10-7-21(8-11-23)25-14-18-12-16(5-6-19(18)26-21)17-2-1-9-22-13-17/h1-2,5-6,9,12-13,15H,3-4,7-8,10-11,14H2
InChIKeyPBFBFBBFKOQZEP-UHFFFAOYSA-N
XLogP3.39
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4-hydroxyphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
CID 126473308
ethyl 6-quinolin-7-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125393
2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid
CID 126472155
[6-(8-chloroquinolin-7-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(oxolan-2-yl)methanone
CID 158936111
1-(cyclopentanecarbonyl)-4-[(3-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083956
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 109148778
[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
CID 126472439
1-(cyclopropanecarbonyl)-4-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805550
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylbenzamide
CID 58199503
cyclobutyl-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 95833425
1-(6-chlorospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-phenylethanone
CID 126471832
1'-cyclobutyl-6-pyrazolo[1,5-a]pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199084

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone?
The IUPAC name of cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone (CID 135141602) is cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone is O=C(C1CC1)N1CCC2(CC1)OCc1cc(-c3cccnc3)ccc1O2.
What is the InChIKey of cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone?
The InChIKey is PBFBFBBFKOQZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(15-3-4-15)23-10-7-21(8-11-23)25-14-18-12-16(5-6-19(18)26-21)17-2-1-9-22-13-17/h1-2,5-6,9,12-13,15H,3-4,7-8,10-11,14H2.
What are the key properties of cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone?
cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 135141602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).