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

C17H19N3O2S — CID 146621976

IUPAC5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(S(=O)N3CC4CCNC4C34CC4)cccc12
InChIInChI=1S/C17H19N3O2S/c21-16-13-2-1-3-14(12(13)5-9-19-16)23(22)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)
InChIKeyKNDGXNIHDPFVIF-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.38
Rot. Bonds2

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

5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one (PubChem CID 146621976) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one
PubChem CID146621976
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(S(=O)N3CC4CCNC4C34CC4)cccc12
InChIInChI=1S/C17H19N3O2S/c21-16-13-2-1-3-14(12(13)5-9-19-16)23(22)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)
InChIKeyKNDGXNIHDPFVIF-UHFFFAOYSA-N
XLogP1.38
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-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

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-ylsulfinyl-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-ylsulfinyl-2H-isoquinolin-1-one (CID 146621976) is 5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-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-ylsulfinyl-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-ylsulfinyl-2H-isoquinolin-1-one is O=c1[nH]ccc2c(S(=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-ylsulfinyl-2H-isoquinolin-1-one?
The InChIKey is KNDGXNIHDPFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16-13-2-1-3-14(12(13)5-9-19-16)23(22)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-ylsulfinyl-2H-isoquinolin-1-one?
5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfinyl-2H-isoquinolin-1-one has a molecular weight of 329.43 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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-ylsulfinyl-2H-isoquinolin-1-one is sourced from PubChem (CID 146621976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).