(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone

C21H22N2O2 — CID 141133219

IUPAC(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
SMILESO=C(N1CCC2(C1)OCc1ccccc12)C1(c2cccnc2)CCC1
InChIInChI=1S/C21H22N2O2/c24-19(20(8-4-9-20)17-6-3-11-22-13-17)23-12-10-21(15-23)18-7-2-1-5-16(18)14-25-21/h1-3,5-7,11,13H,4,8-10,12,14-15H2
InChIKeyLNRYOTDNFIINSE-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.16
Rot. Bonds2

About (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone

(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone (PubChem CID 141133219) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone.

Molecular Properties

Compound Name(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
PubChem CID141133219
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
SMILESO=C(N1CCC2(C1)OCc1ccccc12)C1(c2cccnc2)CCC1
InChIInChI=1S/C21H22N2O2/c24-19(20(8-4-9-20)17-6-3-11-22-13-17)23-12-10-21(15-23)18-7-2-1-5-16(18)14-25-21/h1-3,5-7,11,13H,4,8-10,12,14-15H2
InChIKeyLNRYOTDNFIINSE-UHFFFAOYSA-N
XLogP3.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-pyridin-2-ylcyclopropyl)-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]methanone
CID 141133211
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-[4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]methanone
CID 151908927
[1-(4-cyclopropylphenyl)cyclopropyl]-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
CID 68860403
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 69477895
spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl-[1-(4-thiophen-3-ylphenyl)cyclopropyl]methanone
CID 68861124
(3S)-N-(2-imidazol-1-ylethyl)spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 124617607
2-phenylsulfanyl-1-[(3R)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-yl]ethanone
CID 124618956
(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662267
N-[2-(1-benzofuran-2-yl)ethyl]spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-carboxamide
CID 127902707
pyrazolo[1,5-a]pyrimidin-3-yl(spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl)methanone
CID 127918005
[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone
CID 138607876

Frequently Asked Questions

What is the IUPAC name of (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone?
The IUPAC name of (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone (CID 141133219) is (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone.
What is the SMILES notation for (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone?
The canonical SMILES for (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone is O=C(N1CCC2(C1)OCc1ccccc12)C1(c2cccnc2)CCC1.
What is the InChIKey of (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone?
The InChIKey is LNRYOTDNFIINSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-19(20(8-4-9-20)17-6-3-11-22-13-17)23-12-10-21(15-23)18-7-2-1-5-16(18)14-25-21/h1-3,5-7,11,13H,4,8-10,12,14-15H2.
What are the key properties of (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone?
(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone has a molecular weight of 334.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone is sourced from PubChem (CID 141133219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).