4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol

C21H25N3O3S — CID 175864646

IUPAC4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol
SMILESCS(=O)(=O)N1CC2CCC(C1)C21CC([C@@H]2c3ccccc3-c3cncn32)C1O
InChIInChI=1S/C21H25N3O3S/c1-28(26,27)23-10-13-6-7-14(11-23)21(13)8-17(20(21)25)19-16-5-3-2-4-15(16)18-9-22-12-24(18)19/h2-5,9,12-14,17,19-20,25H,6-8,10-11H2,1H3/t13?,14?,17?,19-,20?,21?/m0/s1
InChIKeyGZMPFJQWUOUYBJ-FUEDUTLISA-N
MW399.52 g/mol
LogP2.12
Rot. Bonds2

About 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol

4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol (PubChem CID 175864646) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol.

Molecular Properties

Compound Name4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol
PubChem CID175864646
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol
SMILESCS(=O)(=O)N1CC2CCC(C1)C21CC([C@@H]2c3ccccc3-c3cncn32)C1O
InChIInChI=1S/C21H25N3O3S/c1-28(26,27)23-10-13-6-7-14(11-23)21(13)8-17(20(21)25)19-16-5-3-2-4-15(16)18-9-22-12-24(18)19/h2-5,9,12-14,17,19-20,25H,6-8,10-11H2,1H3/t13?,14?,17?,19-,20?,21?/m0/s1
InChIKeyGZMPFJQWUOUYBJ-FUEDUTLISA-N
XLogP2.12
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol?
The IUPAC name of 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol (CID 175864646) is 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol.
What is the SMILES notation for 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol?
The canonical SMILES for 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol is CS(=O)(=O)N1CC2CCC(C1)C21CC([C@@H]2c3ccccc3-c3cncn32)C1O.
What is the InChIKey of 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol?
The InChIKey is GZMPFJQWUOUYBJ-FUEDUTLISA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-28(26,27)23-10-13-6-7-14(11-23)21(13)8-17(20(21)25)19-16-5-3-2-4-15(16)18-9-22-12-24(18)19/h2-5,9,12-14,17,19-20,25H,6-8,10-11H2,1H3/t13?,14?,17?,19-,20?,21?/m0/s1.
What are the key properties of 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol?
4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol has a molecular weight of 399.52 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methylsulfonylspiro[3-azabicyclo[3.2.1]octane-8,2'-cyclobutane]-1'-ol is sourced from PubChem (CID 175864646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).