5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one

C17H19N3O3S — CID 146621173

IUPAC5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(S(=O)(=O)N3CC4CCNC4C34CC4)cccc12
InChIInChI=1S/C17H19N3O3S/c21-16-13-2-1-3-14(12(13)5-9-19-16)24(22,23)20-10-11-4-8-18-15(11)17(20)6-7-17/h1-3,5,9,11,15,18H,4,6-8,10H2,(H,19,21)
InChIKeyCJVSBDVFJGLPPU-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.04
Rot. Bonds2

About 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one

5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one (PubChem CID 146621173) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one
PubChem CID146621173
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(S(=O)(=O)N3CC4CCNC4C34CC4)cccc12
InChIInChI=1S/C17H19N3O3S/c21-16-13-2-1-3-14(12(13)5-9-19-16)24(22,23)20-10-11-4-8-18-15(11)17(20)6-7-17/h1-3,5,9,11,15,18H,4,6-8,10H2,(H,19,21)
InChIKeyCJVSBDVFJGLPPU-UHFFFAOYSA-N
XLogP1.04
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one
CID 146621976
N-[(E)-2-fluoro-2-(2-methyl-6-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonylphenyl)ethenyl]methanimine
CID 154973847
5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one
CID 21278298
benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate
CID 155425020
5-[(4-ethyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524270
5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524268
5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 153490360
5-fluoro-2H-isoquinolin-1-one
CID 22250167
(2S,6R)-4-[5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylnaphthalen-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 27151755
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 11950765
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
5-amino-2H-isoquinolin-1-one
CID 2072

Frequently Asked Questions

What is the IUPAC name of 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one (CID 146621173) is 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one is O=c1[nH]ccc2c(S(=O)(=O)N3CC4CCNC4C34CC4)cccc12.
What is the InChIKey of 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one?
The InChIKey is CJVSBDVFJGLPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c21-16-13-2-1-3-14(12(13)5-9-19-16)24(22,23)20-10-11-4-8-18-15(11)17(20)6-7-17/h1-3,5,9,11,15,18H,4,6-8,10H2,(H,19,21).
What are the key properties of 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one?
5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one has a molecular weight of 345.42 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 146621173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).