benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide

C37H42Cl2I3N7O5S2 — CID 164981818

About benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide

benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide (PubChem CID 164981818) has the molecular formula C37H42Cl2I3N7O5S2 and a molecular weight of 1180.54 g/mol. Its IUPAC name is benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide.

Molecular Properties

• Compound Name: benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide
• PubChem CID: 164981818
• Molecular Formula: C37H42Cl2I3N7O5S2
• Molecular Weight: 1180.54 g/mol
• Exact Mass: 1178.92
• IUPAC Name: benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide
• SMILES: I.II.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S
• InChI: InChI=1S/C19H20ClN3O3.C18H17ClN4O2.I2.HI.2H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-2;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;;1H;2*1H2/t16-;14-;;;;/m00..../s1
• InChIKey: VMZMVFZSQUKIKA-MVDQWQFVSA-N
• XLogP: 9.90
• TPSA: 132.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.54
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide?

The IUPAC name of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide (CID 164981818) is benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide.

What is the SMILES notation for benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide?

The canonical SMILES for benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide is I.II.O=C(CCc1nccnc1Cl)[C@@H]1CCCN1C(=O)OCc1ccccc1.O=C(OCc1ccccc1)N1CCC[C@H]1c1ncc2c(Cl)nccn12.S.S.

What is the InChIKey of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide?

The InChIKey is VMZMVFZSQUKIKA-MVDQWQFVSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C18H17ClN4O2.I2.HI.2H2S/c20-18-15(21-10-11-22-18)8-9-17(24)16-7-4-12-23(16)19(25)26-13-14-5-2-1-3-6-14;19-16-15-11-21-17(22(15)10-8-20-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-2;;;/h1-3,5-6,10-11,16H,4,7-9,12-13H2;1-3,5-6,8,10-11,14H,4,7,9,12H2;;1H;2*1H2/t16-;14-;;;;/m00..../s1.

What are the key properties of benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide?

benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide has a molecular weight of 1180.54 g/mol, XLogP of 9.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(8-chloroimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[3-(3-chloropyrazin-2-yl)propanoyl]pyrrolidine-1-carboxylate;molecular iodine;sulfane;hydroiodide is sourced from PubChem (CID 164981818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).