[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite

C₁₆H₁₈ClN₃OS — CID 126661249

About [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite

[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite (PubChem CID 126661249) has the molecular formula C₁₆H₁₈ClN₃OS and a molecular weight of 335.86 g/mol. Its IUPAC name is [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite.

Molecular Properties

• Compound Name: [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite
• PubChem CID: 126661249
• Molecular Formula: C₁₆H₁₈ClN₃OS
• Molecular Weight: 335.86 g/mol
• Exact Mass: 335.09
• IUPAC Name: [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite
• SMILES: ClOc1cncc2cccc(SN3CC4CCNCC4C3)c12
• InChI: InChI=1S/C16H18ClN3OS/c17-21-14-8-19-6-11-2-1-3-15(16(11)14)22-20-9-12-4-5-18-7-13(12)10-20/h1-3,6,8,12-13,18H,4-5,7,9-10H2
• InChIKey: GNCLQZUCXGNTQK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.86
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite?

The IUPAC name of [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite (CID 126661249) is [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite.

What is the SMILES notation for [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite?

The canonical SMILES for [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite is ClOc1cncc2cccc(SN3CC4CCNCC4C3)c12.

What is the InChIKey of [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite?

The InChIKey is GNCLQZUCXGNTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c17-21-14-8-19-6-11-2-1-3-15(16(11)14)22-20-9-12-4-5-18-7-13(12)10-20/h1-3,6,8,12-13,18H,4-5,7,9-10H2.

What are the key properties of [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite?

[5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite has a molecular weight of 335.86 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfanyl)isoquinolin-4-yl] hypochlorite is sourced from PubChem (CID 126661249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126661249 — identifiers, structure, computed properties (public domain)

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