tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

C29H34ClN3O7S — CID 162202354

About tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate

tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (PubChem CID 162202354) has the molecular formula C29H34ClN3O7S and a molecular weight of 604.13 g/mol. Its IUPAC name is tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
• PubChem CID: 162202354
• Molecular Formula: C29H34ClN3O7S
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.18
• IUPAC Name: tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H](Oc2nccc3ccc(Cl)cc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C29H34ClN3O7S/c1-5-18-14-29(18,26(35)32-41(37,38)21-8-9-21)15-24(34)23-13-20(16-33(23)27(36)40-28(2,3)4)39-25-22-12-19(30)7-6-17(22)10-11-31-25/h5-7,10-12,18,20-21,23H,1,8-9,13-16H2,2-4H3,(H,32,35)/t18-,20-,23?,29-/m1/s1
• InChIKey: ZRTFRFMRXAKMLB-OFOUDVMGSA-N
• XLogP: 4.40
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate (CID 162202354) is tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(CC(=O)C1C[C@@H](Oc2nccc3ccc(Cl)cc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

The InChIKey is ZRTFRFMRXAKMLB-OFOUDVMGSA-N. The full InChI is InChI=1S/C29H34ClN3O7S/c1-5-18-14-29(18,26(35)32-41(37,38)21-8-9-21)15-24(34)23-13-20(16-33(23)27(36)40-28(2,3)4)39-25-22-12-19(30)7-6-17(22)10-11-31-25/h5-7,10-12,18,20-21,23H,1,8-9,13-16H2,2-4H3,(H,32,35)/t18-,20-,23?,29-/m1/s1.

What are the key properties of tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate?

tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 604.13 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-(7-chloroisoquinolin-1-yl)oxy-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).