1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C27H24N2O5S — CID 66662606

IUPAC1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1
InChIInChI=1S/C27H24N2O5S/c1-35(32,33)20-9-6-18(7-10-20)23-11-8-19(16-28-23)26(12-13-26)25(31)29-15-14-27(17-29)22-5-3-2-4-21(22)24(30)34-27/h2-11,16H,12-15,17H2,1H3
InChIKeyLGZCGTNBHVHEES-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.48
Rot. Bonds4

About 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662606) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662606
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1
InChIInChI=1S/C27H24N2O5S/c1-35(32,33)20-9-6-18(7-10-20)23-11-8-19(16-28-23)26(12-13-26)25(31)29-15-14-27(17-29)22-5-3-2-4-21(22)24(30)34-27/h2-11,16H,12-15,17H2,1H3
InChIKeyLGZCGTNBHVHEES-UHFFFAOYSA-N
XLogP3.48
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1'-[1-[4-(4-methylsulfonylphenyl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662177
N-methyl-6-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-3-carboxamide
CID 66661993
1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662239
(3R)-1'-[1-[6-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661687
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397
4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66662042
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
N-methyl-5-[4-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
CID 66662059
propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66662248
(3R)-1'-[1-(4-pyridin-4-ylphenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662267
1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 68861365
1'-[1-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661813

Frequently Asked Questions

What is the IUPAC name of 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662606) is 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CS(=O)(=O)c1ccc(-c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)cn2)cc1.
What is the InChIKey of 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is LGZCGTNBHVHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-35(32,33)20-9-6-18(7-10-20)23-11-8-19(16-28-23)26(12-13-26)25(31)29-15-14-27(17-29)22-5-3-2-4-21(22)24(30)34-27/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 488.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).