(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol

C17H21N3O3S — CID 137405648

IUPAC(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
SMILESCCS(=O)(=O)N1CC[C@H](C2c3ccccc3-c3cncn32)[C@@H](O)C1
InChIInChI=1S/C17H21N3O3S/c1-2-24(22,23)19-8-7-14(16(21)10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17/h3-6,9,11,14,16-17,21H,2,7-8,10H2,1H3/t14-,16-,17?/m0/s1
InChIKeyBUFHKPUETXXQQF-CCWDIYBNSA-N
MW347.44 g/mol
LogP1.49
Rot. Bonds3

About (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol

(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol (PubChem CID 137405648) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
PubChem CID137405648
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
SMILESCCS(=O)(=O)N1CC[C@H](C2c3ccccc3-c3cncn32)[C@@H](O)C1
InChIInChI=1S/C17H21N3O3S/c1-2-24(22,23)19-8-7-14(16(21)10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17/h3-6,9,11,14,16-17,21H,2,7-8,10H2,1H3/t14-,16-,17?/m0/s1
InChIKeyBUFHKPUETXXQQF-CCWDIYBNSA-N
XLogP1.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol 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

1-ethylsulfonyl-3-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-4-ol;1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol
CID 161314007
(3R,4R)-1-ethylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidin-3-ol
CID 129282505
(3R,4R)-3-hydroxy-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137405669
(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
CID 129282491
(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylazepan-4-ol
CID 129283212
(4S,5R)-4-hydroxy-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282470
(4R,5S)-4-hydroxy-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]azepane-1-sulfonamide
CID 129282399
(3S,4S)-4-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylpiperidin-3-ol
CID 137405937
(3S,4S)-8-ethylsulfonyl-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-8-azaspiro[4.5]decan-4-ol
CID 129296708
(3S,4S)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
CID 129282644
(3S,4S)-3-hydroxy-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]pyrrolidine-1-sulfonamide
CID 129282540
1-[(3R,4R)-3-hydroxy-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-1-yl]ethanone
CID 129296462

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol (CID 137405648) is (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol is CCS(=O)(=O)N1CC[C@H](C2c3ccccc3-c3cncn32)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
The InChIKey is BUFHKPUETXXQQF-CCWDIYBNSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-24(22,23)19-8-7-14(16(21)10-19)17-13-6-4-3-5-12(13)15-9-18-11-20(15)17/h3-6,9,11,14,16-17,21H,2,7-8,10H2,1H3/t14-,16-,17?/m0/s1.
What are the key properties of (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol?
(3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol has a molecular weight of 347.44 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-ethylsulfonyl-4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidin-3-ol is sourced from PubChem (CID 137405648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).