5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline

C20H22N4O2S2 — CID 169128392

IUPAC5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline
SMILESCn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3cccc4cnccc34)C[C@@H]2C1
InChIInChI=1S/C20H22N4O2S2/c1-23-8-7-22-20(23)27-17-9-15-12-24(13-16(15)10-17)28(25,26)19-4-2-3-14-11-21-6-5-18(14)19/h2-8,11,15-17H,9-10,12-13H2,1H3/t15-,16+,17?
InChIKeyZVVLAFCSLMWZQD-SJPCQFCGSA-N
MW414.56 g/mol
LogP3.16
Rot. Bonds4

About 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline

5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline (PubChem CID 169128392) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline
PubChem CID169128392
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline
SMILESCn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3cccc4cnccc34)C[C@@H]2C1
InChIInChI=1S/C20H22N4O2S2/c1-23-8-7-22-20(23)27-17-9-15-12-24(13-16(15)10-17)28(25,26)19-4-2-3-14-11-21-6-5-18(14)19/h2-8,11,15-17H,9-10,12-13H2,1H3/t15-,16+,17?
InChIKeyZVVLAFCSLMWZQD-SJPCQFCGSA-N
XLogP3.16
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline 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

(3aS,6aS)-2-[5-(difluoromethyl)-1-methylpyrazol-4-yl]sulfonyl-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 169128400
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonylisoquinoline
CID 23904900
5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylisoquinoline;hydrochloride
CID 120894905
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
1-isoquinolin-5-ylsulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779179
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393194
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
1-isoquinolin-5-ylsulfonyl-N-propylpiperidin-3-amine
CID 14326760
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline?
The IUPAC name of 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline (CID 169128392) is 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline.
What is the SMILES notation for 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline?
The canonical SMILES for 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline is Cn1ccnc1SC1C[C@@H]2CN(S(=O)(=O)c3cccc4cnccc34)C[C@@H]2C1.
What is the InChIKey of 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline?
The InChIKey is ZVVLAFCSLMWZQD-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-23-8-7-22-20(23)27-17-9-15-12-24(13-16(15)10-17)28(25,26)19-4-2-3-14-11-21-6-5-18(14)19/h2-8,11,15-17H,9-10,12-13H2,1H3/t15-,16+,17?.
What are the key properties of 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline?
5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline has a molecular weight of 414.56 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6aS)-5-(1-methylimidazol-2-yl)sulfanyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]isoquinoline is sourced from PubChem (CID 169128392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).